(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid

C13H10N4O3S — CID 136911944

IUPAC(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid
SMILESO=C(O)[C@H](Sc1nc2nc[nH]c2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C13H10N4O3S/c18-11-8-10(15-6-14-8)16-13(17-11)21-9(12(19)20)7-4-2-1-3-5-7/h1-6,9H,(H,19,20)(H2,14,15,16,17,18)/t9-/m1/s1
InChIKeyATSRCWNWYPNJJH-SECBINFHSA-N
MW302.31 g/mol
LogP1.56
Rot. Bonds4

About (2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid

(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid (PubChem CID 136911944) has the molecular formula C13H10N4O3S and a molecular weight of 302.31 g/mol. Its IUPAC name is (2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid
PubChem CID136911944
Molecular FormulaC13H10N4O3S
Molecular Weight302.31 g/mol
Exact Mass302.05
IUPAC Name(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid
SMILESO=C(O)[C@H](Sc1nc2nc[nH]c2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C13H10N4O3S/c18-11-8-10(15-6-14-8)16-13(17-11)21-9(12(19)20)7-4-2-1-3-5-7/h1-6,9H,(H,19,20)(H2,14,15,16,17,18)/t9-/m1/s1
InChIKeyATSRCWNWYPNJJH-SECBINFHSA-N
XLogP1.56
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135657664
2-phenyl-1,7-dihydropurin-6-one
CID 135531822
3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid
CID 135891851
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135525865
(2S)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 136911988
(2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide
CID 136911948
2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one
CID 135999044
2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135509365
2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 171692142
2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135999001
2-amino-1,7-dihydropurin-6-one;anthracene-9,10-dione
CID 136626730
N-(6-oxo-1,7-dihydropurin-2-yl)-2-phenylacetamide
CID 135734285

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid (CID 136911944) is (2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid is O=C(O)[C@H](Sc1nc2nc[nH]c2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid?
The InChIKey is ATSRCWNWYPNJJH-SECBINFHSA-N. The full InChI is InChI=1S/C13H10N4O3S/c18-11-8-10(15-6-14-8)16-13(17-11)21-9(12(19)20)7-4-2-1-3-5-7/h1-6,9H,(H,19,20)(H2,14,15,16,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid?
(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid has a molecular weight of 302.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 136911944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).