3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid

C14H12N4O2S — CID 60793479

IUPAC3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Sc1ncnc2nc[nH]c12
InChIInChI=1S/C14H12N4O2S/c19-14(20)10(6-9-4-2-1-3-5-9)21-13-11-12(16-7-15-11)17-8-18-13/h1-5,7-8,10H,6H2,(H,19,20)(H,15,16,17,18)
InChIKeyDYGUVNBKVNUCBZ-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.14
Rot. Bonds5

About 3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid

3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid (PubChem CID 60793479) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
PubChem CID60793479
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Sc1ncnc2nc[nH]c12
InChIInChI=1S/C14H12N4O2S/c19-14(20)10(6-9-4-2-1-3-5-9)21-13-11-12(16-7-15-11)17-8-18-13/h1-5,7-8,10H,6H2,(H,19,20)(H,15,16,17,18)
InChIKeyDYGUVNBKVNUCBZ-UHFFFAOYSA-N
XLogP2.14
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 113373516
2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 62253887
6-(3-phenylpropylsulfanyl)-7H-purine
CID 135397811
(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
CID 7644850
1-phenyl-1-(7H-purin-6-ylsulfanyl)propan-2-amine
CID 62253975
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide
CID 726078
1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62254157
2-amino-3-phenylpropanoic acid;7H-purine
CID 174643505
(2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 41063647
(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900661

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid?
The IUPAC name of 3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid (CID 60793479) is 3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid.
What is the SMILES notation for 3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid?
The canonical SMILES for 3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid is O=C(O)C(Cc1ccccc1)Sc1ncnc2nc[nH]c12.
What is the InChIKey of 3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid?
The InChIKey is DYGUVNBKVNUCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c19-14(20)10(6-9-4-2-1-3-5-9)21-13-11-12(16-7-15-11)17-8-18-13/h1-5,7-8,10H,6H2,(H,19,20)(H,15,16,17,18).
What are the key properties of 3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid?
3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid has a molecular weight of 300.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid is sourced from PubChem (CID 60793479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).