7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

C17H17N3O4S — CID 146396073

IUPAC7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)csc12
InChIInChI=1S/C17H17N3O4S/c21-6-8-5-9(14(23)13(8)22)10-7-25-15-12(10)19-16(20-17(15)24)11-3-1-2-4-18-11/h1-4,7-9,13-14,21-23H,5-6H2,(H,19,20,24)/t8-,9+,13-,14+/m1/s1
InChIKeyZRUQPXQNXWXVAC-VQSQSKOLSA-N
MW359.41 g/mol
LogP0.86
Rot. Bonds3

About 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 146396073) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID146396073
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccccn2)nc2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)csc12
InChIInChI=1S/C17H17N3O4S/c21-6-8-5-9(14(23)13(8)22)10-7-25-15-12(10)19-16(20-17(15)24)11-3-1-2-4-18-11/h1-4,7-9,13-14,21-23H,5-6H2,(H,19,20,24)/t8-,9+,13-,14+/m1/s1
InChIKeyZRUQPXQNXWXVAC-VQSQSKOLSA-N
XLogP0.86
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 146396073) is 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2ccccn2)nc2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)csc12.
What is the InChIKey of 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZRUQPXQNXWXVAC-VQSQSKOLSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-6-8-5-9(14(23)13(8)22)10-7-25-15-12(10)19-16(20-17(15)24)11-3-1-2-4-18-11/h1-4,7-9,13-14,21-23H,5-6H2,(H,19,20,24)/t8-,9+,13-,14+/m1/s1.
What are the key properties of 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 359.41 g/mol, XLogP of 0.86, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 146396073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).