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

C24H23N3O5S — CID 157388365

IUPAC7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-methylphenyl)methoxymethyl]oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(COC[C@H]2O[C@@H](c3csc4c(=O)[nH]c(-c5ccccn5)nc34)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C24H23N3O5S/c1-13-5-7-14(8-6-13)10-31-11-17-19(28)20(29)21(32-17)15-12-33-22-18(15)26-23(27-24(22)30)16-4-2-3-9-25-16/h2-9,12,17,19-21,28-29H,10-11H2,1H3,(H,26,27,30)/t17-,19-,20-,21+/m1/s1
InChIKeyNFOUHHSEJBCZCG-WLRLJWMZSA-N
MW465.53 g/mol
LogP2.73
Rot. Bonds6

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

7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-methylphenyl)methoxymethyl]oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 157388365) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-methylphenyl)methoxymethyl]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-[(4-methylphenyl)methoxymethyl]oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID157388365
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-methylphenyl)methoxymethyl]oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(COC[C@H]2O[C@@H](c3csc4c(=O)[nH]c(-c5ccccn5)nc34)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C24H23N3O5S/c1-13-5-7-14(8-6-13)10-31-11-17-19(28)20(29)21(32-17)15-12-33-22-18(15)26-23(27-24(22)30)16-4-2-3-9-25-16/h2-9,12,17,19-21,28-29H,10-11H2,1H3,(H,26,27,30)/t17-,19-,20-,21+/m1/s1
InChIKeyNFOUHHSEJBCZCG-WLRLJWMZSA-N
XLogP2.73
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[3-fluoro-4-(methoxymethyl)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429357
7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429638
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
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429364
7-[3-fluoro-4-(methoxymethyl)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;(3Z)-penta-1,3-diene
CID 142506717
ethane;7-[4-(oxolan-3-yloxy)phenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 142506738
7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 146396045
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
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 146396100
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 146424583
(2R,3S,4R)-2-(hydroxymethyl)-5-(4-hydroxy-2-pyridin-2-yl-1,4-dihydrothieno[3,2-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 146521648
7-[(3R,4S,5R)-3,4-dihydroxy-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 146521808

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-methylphenyl)methoxymethyl]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-[(4-methylphenyl)methoxymethyl]oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 157388365) is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-methylphenyl)methoxymethyl]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-[(4-methylphenyl)methoxymethyl]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-[(4-methylphenyl)methoxymethyl]oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is Cc1ccc(COC[C@H]2O[C@@H](c3csc4c(=O)[nH]c(-c5ccccn5)nc34)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-methylphenyl)methoxymethyl]oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NFOUHHSEJBCZCG-WLRLJWMZSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-13-5-7-14(8-6-13)10-31-11-17-19(28)20(29)21(32-17)15-12-33-22-18(15)26-23(27-24(22)30)16-4-2-3-9-25-16/h2-9,12,17,19-21,28-29H,10-11H2,1H3,(H,26,27,30)/t17-,19-,20-,21+/m1/s1.
What are the key properties of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-methylphenyl)methoxymethyl]oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(4-methylphenyl)methoxymethyl]oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 465.53 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 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-[(4-methylphenyl)methoxymethyl]oxolan-2-yl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 157388365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).