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

C11H12N2O5S — CID 135463452

IUPAC7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)csc12
InChIInChI=1S/C11H12N2O5S/c14-1-5-7(15)8(16)9(18-5)4-2-19-10-6(4)12-3-13-11(10)17/h2-3,5,7-9,14-16H,1H2,(H,12,13,17)/t5-,7-,8-,9+/m1/s1
InChIKeyIKGOSIMDNBYLNB-YYNOVJQHSA-N
MW284.29 g/mol
LogP-0.86
Rot. Bonds2

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

7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135463452) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135463452
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)csc12
InChIInChI=1S/C11H12N2O5S/c14-1-5-7(15)8(16)9(18-5)4-2-19-10-6(4)12-3-13-11(10)17/h2-3,5,7-9,14-16H,1H2,(H,12,13,17)/t5-,7-,8-,9+/m1/s1
InChIKeyIKGOSIMDNBYLNB-YYNOVJQHSA-N
XLogP-0.86
TPSA115.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135483765
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135447112
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-4-thione
CID 23253156
8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,7-dihydropurin-6-one
CID 173317986
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 66795639
6-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropyrido[2,3-d]pyrimidine-2,7-dione
CID 122543350
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-methyl-1H-imidazol-5-yl)oxolane-3,4-diol
CID 135522006
8-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-3H-quinazolin-4-one
CID 136736141
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 118005028
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-thieno[3,4-d]pyrimidine-4-thione
CID 11722336
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135463452) is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)csc12.
What is the InChIKey of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is IKGOSIMDNBYLNB-YYNOVJQHSA-N. The full InChI is InChI=1S/C11H12N2O5S/c14-1-5-7(15)8(16)9(18-5)4-2-19-10-6(4)12-3-13-11(10)17/h2-3,5,7-9,14-16H,1H2,(H,12,13,17)/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]-3H-thieno[3,2-d]pyrimidin-4-one?
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 284.29 g/mol, XLogP of -0.86, 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]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135463452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).