7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione

C11H12N2O4S2 — CID 11722336

IUPAC7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESOC[C@H]1O[C@H](c2scc3c(=S)nc[nH]c23)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H12N2O4S2/c14-1-5-7(15)8(16)9(17-5)10-6-4(2-19-10)11(18)13-3-12-6/h2-3,5,7-9,14-16H,1H2,(H,12,13,18)/t5-,7-,8-,9+/m1/s1
InChIKeyWNIQCHQWBKTBCU-YYNOVJQHSA-N
MW300.36 g/mol
LogP0.51
Rot. Bonds2

About 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione

7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 11722336) has the molecular formula C11H12N2O4S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID11722336
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Name7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESOC[C@H]1O[C@H](c2scc3c(=S)nc[nH]c23)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H12N2O4S2/c14-1-5-7(15)8(16)9(17-5)10-6-4(2-19-10)11(18)13-3-12-6/h2-3,5,7-9,14-16H,1H2,(H,12,13,18)/t5-,7-,8-,9+/m1/s1
InChIKeyWNIQCHQWBKTBCU-YYNOVJQHSA-N
XLogP0.51
TPSA98.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione
CID 23253156
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135463452
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-methyl-1H-imidazol-5-yl)oxolane-3,4-diol
CID 135522006
(2S,3R,4S,5S)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54431924
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 95162594
3,7-dihydropurine-6-thione;[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 70385978
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135483765
(3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 23624109
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one
CID 173317986
2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione
CID 169423588
2-(hydroxymethyl)-5-pyrimidin-5-yloxolane-3,4-diol
CID 20513127
(3R,4R,5S,6R)-2-(2-amino-1,3-thiazol-4-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 88737553

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione (CID 11722336) is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione is OC[C@H]1O[C@H](c2scc3c(=S)nc[nH]c23)[C@H](O)[C@@H]1O.
What is the InChIKey of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is WNIQCHQWBKTBCU-YYNOVJQHSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c14-1-5-7(15)8(16)9(17-5)10-6-4(2-19-10)11(18)13-3-12-6/h2-3,5,7-9,14-16H,1H2,(H,12,13,18)/t5-,7-,8-,9+/m1/s1.
What are the key properties of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione?
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 300.36 g/mol, XLogP of 0.51, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 11722336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).