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

C16H15N3O5S — CID 137429355

IUPAC7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)csc12
InChIInChI=1S/C16H15N3O5S/c20-5-9-11(21)12(22)13(24-9)7-6-25-14-10(7)18-15(19-16(14)23)8-3-1-2-4-17-8/h1-4,6,9,11-13,20-22H,5H2,(H,18,19,23)/t9-,11-,12-,13+/m1/s1
InChIKeyDOZRCTNUBSWBBQ-JHEVNIALSA-N
MW361.38 g/mol
LogP0.20
Rot. Bonds3

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

7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137429355) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-pyridin-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]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137429355
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)csc12
InChIInChI=1S/C16H15N3O5S/c20-5-9-11(21)12(22)13(24-9)7-6-25-14-10(7)18-15(19-16(14)23)8-3-1-2-4-17-8/h1-4,6,9,11-13,20-22H,5H2,(H,18,19,23)/t9-,11-,12-,13+/m1/s1
InChIKeyDOZRCTNUBSWBBQ-JHEVNIALSA-N
XLogP0.20
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-pyridin-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]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 137429355) is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-pyridin-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]-2-pyridin-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]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccn2)nc2c([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]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DOZRCTNUBSWBBQ-JHEVNIALSA-N. The full InChI is InChI=1S/C16H15N3O5S/c20-5-9-11(21)12(22)13(24-9)7-6-25-14-10(7)18-15(19-16(14)23)8-3-1-2-4-17-8/h1-4,6,9,11-13,20-22H,5H2,(H,18,19,23)/t9-,11-,12-,13+/m1/s1.
What are the key properties of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 361.38 g/mol, XLogP of 0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 8 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]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137429355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).