Ontology type: schema:ScholarlyArticle
2018-04
AUTHORSMorteza Karimzadeh, Neda Manouchehri, Dariush Saberi, Khodabakhsh Niknam
ABSTRACTAll available conformers of tisopurine as an important pharmaceutical molecule are optimized and frequency calculations calculated at M06-2X/6-311++G(2d,2p) level of theory. These conformers are classified in 22 different tautomers, tautomer Z showing the most stable tautomer in the gas phase. Effects of four different solvents on the most stable conformer of each tautomer is calculated. Solvents cause stabilization of all conformers and relative solvent stabilization is as follows: water > DMSO > acetone > toluene. Energy profile for such stabilization is illustrated and mechanism of proton transfer studied at the same level of theory. Solvent-assisted proton transfer performed when water and methanol used as solvents. Results indicate that explicit solvent effect has much more stabilization on tautomerization processes compared to implicit solvent effect. More... »
PAGES383-391
http://scigraph.springernature.com/pub.10.1007/s11224-017-1035-7
DOIhttp://dx.doi.org/10.1007/s11224-017-1035-7
DIMENSIONShttps://app.dimensions.ai/details/publication/pub.1091896283
JSON-LD is the canonical representation for SciGraph data.
TIP: You can open this SciGraph record using an external JSON-LD service: JSON-LD Playground Google SDTT
[
{
"@context": "https://springernature.github.io/scigraph/jsonld/sgcontext.json",
"about": [
{
"id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0306",
"inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/",
"name": "Physical Chemistry (incl. Structural)",
"type": "DefinedTerm"
},
{
"id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/03",
"inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/",
"name": "Chemical Sciences",
"type": "DefinedTerm"
}
],
"author": [
{
"affiliation": {
"alternateName": "Persian Gulf University",
"id": "https://www.grid.ac/institutes/grid.412491.b",
"name": [
"Department of Chemistry, Faculty of Sciences, Persian Gulf University, 75169, Bushehr, Iran"
],
"type": "Organization"
},
"familyName": "Karimzadeh",
"givenName": "Morteza",
"id": "sg:person.013553501631.25",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.013553501631.25"
],
"type": "Person"
},
{
"affiliation": {
"alternateName": "Persian Gulf University",
"id": "https://www.grid.ac/institutes/grid.412491.b",
"name": [
"Department of Chemistry, Faculty of Sciences, Persian Gulf University, 75169, Bushehr, Iran"
],
"type": "Organization"
},
"familyName": "Manouchehri",
"givenName": "Neda",
"id": "sg:person.016702727735.48",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.016702727735.48"
],
"type": "Person"
},
{
"affiliation": {
"alternateName": "Persian Gulf University",
"id": "https://www.grid.ac/institutes/grid.412491.b",
"name": [
"Fisheries and Aquaculture Department, College of Agriculture and Natural Resources Persian Gulf University, 75169, Bushehr, Iran"
],
"type": "Organization"
},
"familyName": "Saberi",
"givenName": "Dariush",
"id": "sg:person.015053352273.44",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.015053352273.44"
],
"type": "Person"
},
{
"affiliation": {
"alternateName": "Persian Gulf University",
"id": "https://www.grid.ac/institutes/grid.412491.b",
"name": [
"Department of Chemistry, Faculty of Sciences, Persian Gulf University, 75169, Bushehr, Iran"
],
"type": "Organization"
},
"familyName": "Niknam",
"givenName": "Khodabakhsh",
"id": "sg:person.01277600267.81",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01277600267.81"
],
"type": "Person"
}
],
"citation": [
{
"id": "sg:pub.10.1007/s11224-016-0753-6",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1000117278",
"https://doi.org/10.1007/s11224-016-0753-6"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/s11224-012-0125-9",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1007285478",
"https://doi.org/10.1007/s11224-012-0125-9"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/j.comptc.2014.05.011",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1009557732"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/ijch.199300051",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1010400038"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/s11224-006-9058-5",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1012538007",
"https://doi.org/10.1007/s11224-006-9058-5"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/j.molstruc.2014.11.011",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1015447257"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/j.ejmech.2010.11.004",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1017349639"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/s11224-014-0401-y",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1018051318",
"https://doi.org/10.1007/s11224-014-0401-y"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/qua.560560876",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1018055934"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1081/ncn-100107191",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1020497103"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1172/jci111865",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1021107673"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1107/s160053681401825x",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1023702774"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/s00214-007-0310-x",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1024437999",
"https://doi.org/10.1007/s00214-007-0310-x"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/s00214-007-0310-x",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1024437999",
"https://doi.org/10.1007/s00214-007-0310-x"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/jhet.5570220303",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1028976022"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/jhet.5570220303",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1028976022"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/j.comptc.2016.03.009",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1032028467"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/s11224-014-0408-4",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1038502103",
"https://doi.org/10.1007/s11224-014-0408-4"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/bf02293121",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1042748937",
"https://doi.org/10.1007/bf02293121"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/bf02293121",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1042748937",
"https://doi.org/10.1007/bf02293121"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.464913",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1042899913"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/j.comptc.2014.05.019",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1046369892"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1023/a:1023811829286",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1048458520",
"https://doi.org/10.1023/a:1023811829286"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/s10947-009-0095-y",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1053221567",
"https://doi.org/10.1007/s10947-009-0095-y"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/s10947-009-0095-y",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1053221567",
"https://doi.org/10.1007/s10947-009-0095-y"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/cr00031a013",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1053853829"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/jp020124t",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1056048757"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/jp020124t",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1056048757"
],
"type": "CreativeWork"
}
],
"datePublished": "2018-04",
"datePublishedReg": "2018-04-01",
"description": "All available conformers of tisopurine as an important pharmaceutical molecule are optimized and frequency calculations calculated at M06-2X/6-311++G(2d,2p) level of theory. These conformers are classified in 22 different tautomers, tautomer Z showing the most stable tautomer in the gas phase. Effects of four different solvents on the most stable conformer of each tautomer is calculated. Solvents cause stabilization of all conformers and relative solvent stabilization is as follows: water > DMSO > acetone > toluene. Energy profile for such stabilization is illustrated and mechanism of proton transfer studied at the same level of theory. Solvent-assisted proton transfer performed when water and methanol used as solvents. Results indicate that explicit solvent effect has much more stabilization on tautomerization processes compared to implicit solvent effect.",
"genre": "research_article",
"id": "sg:pub.10.1007/s11224-017-1035-7",
"inLanguage": [
"en"
],
"isAccessibleForFree": false,
"isPartOf": [
{
"id": "sg:journal.1046791",
"issn": [
"1040-0400",
"1572-9001"
],
"name": "Structural Chemistry",
"type": "Periodical"
},
{
"issueNumber": "2",
"type": "PublicationIssue"
},
{
"type": "PublicationVolume",
"volumeNumber": "29"
}
],
"name": "Solvent-assisted intramolecular proton transfer in thiopurinol: application of M06-2X functional",
"pagination": "383-391",
"productId": [
{
"name": "readcube_id",
"type": "PropertyValue",
"value": [
"2713b4f47f7895ca2e5d4770348517b5d6497527936ecc2d15cb9d8e34d3de26"
]
},
{
"name": "doi",
"type": "PropertyValue",
"value": [
"10.1007/s11224-017-1035-7"
]
},
{
"name": "dimensions_id",
"type": "PropertyValue",
"value": [
"pub.1091896283"
]
}
],
"sameAs": [
"https://doi.org/10.1007/s11224-017-1035-7",
"https://app.dimensions.ai/details/publication/pub.1091896283"
],
"sdDataset": "articles",
"sdDatePublished": "2019-04-10T23:29",
"sdLicense": "https://scigraph.springernature.com/explorer/license/",
"sdPublisher": {
"name": "Springer Nature - SN SciGraph project",
"type": "Organization"
},
"sdSource": "s3://com-uberresearch-data-dimensions-target-20181106-alternative/cleanup/v134/2549eaecd7973599484d7c17b260dba0a4ecb94b/merge/v9/a6c9fde33151104705d4d7ff012ea9563521a3ce/jats-lookup/v90/0000000001_0000000264/records_8693_00000535.jsonl",
"type": "ScholarlyArticle",
"url": "http://link.springer.com/10.1007%2Fs11224-017-1035-7"
}
]
Download the RDF metadata as: json-ld nt turtle xml License info
JSON-LD is a popular format for linked data which is fully compatible with JSON.
curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.1007/s11224-017-1035-7'
N-Triples is a line-based linked data format ideal for batch operations.
curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1007/s11224-017-1035-7'
Turtle is a human-readable linked data format.
curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/s11224-017-1035-7'
RDF/XML is a standard XML format for linked data.
curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/s11224-017-1035-7'
This table displays all metadata directly associated to this object as RDF triples.
161 TRIPLES
21 PREDICATES
50 URIs
19 LITERALS
7 BLANK NODES