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

C17H17N3O4S — CID 157289837

IUPAC7-[(2S,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC[C@H]1O[C@@H](c2csc3c(=O)[nH]c(-c4ccccn4)nc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H17N3O4S/c1-2-10-12(21)13(22)14(24-10)8-7-25-15-11(8)19-16(20-17(15)23)9-5-3-4-6-18-9/h3-7,10,12-14,21-22H,2H2,1H3,(H,19,20,23)/t10-,12-,13-,14+/m1/s1
InChIKeyKLHJLOAMTACKRS-ZRJCITRHSA-N
MW359.41 g/mol
LogP1.62
Rot. Bonds3

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

7-[(2S,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 157289837) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2S,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID157289837
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name7-[(2S,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC[C@H]1O[C@@H](c2csc3c(=O)[nH]c(-c4ccccn4)nc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H17N3O4S/c1-2-10-12(21)13(22)14(24-10)8-7-25-15-11(8)19-16(20-17(15)23)9-5-3-4-6-18-9/h3-7,10,12-14,21-22H,2H2,1H3,(H,19,20,23)/t10-,12-,13-,14+/m1/s1
InChIKeyKLHJLOAMTACKRS-ZRJCITRHSA-N
XLogP1.62
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(2S,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 157289837) is 7-[(2S,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-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)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2S,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is CC[C@H]1O[C@@H](c2csc3c(=O)[nH]c(-c4ccccn4)nc23)[C@H](O)[C@@H]1O.
What is the InChIKey of 7-[(2S,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KLHJLOAMTACKRS-ZRJCITRHSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-2-10-12(21)13(22)14(24-10)8-7-25-15-11(8)19-16(20-17(15)23)9-5-3-4-6-18-9/h3-7,10,12-14,21-22H,2H2,1H3,(H,19,20,23)/t10-,12-,13-,14+/m1/s1.
What are the key properties of 7-[(2S,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[(2S,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 359.41 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 157289837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).