2-[(6-amino-9-benzyl-9H-purin-8-yl)sulfanyl]acetic acid

• ChemBase ID: 28125
• Molecular Formular: C14H13N5O2S
• Molecular Mass: 315.35032
• Monoisotopic Mass: 315.07899568
• SMILES: n1(c(nc2c1ncnc2N)SCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CSc1nc2c(n1Cc1ccccc1)ncnc2N
• InChI: InChI=1S/C14H13N5O2S/c15-12-11-13(17-8-16-12)19(6-9-4-2-1-3-5-9)14(18-11)22-7-10(20)21/h1-5,8H,6-7H2,(H,20,21)(H2,15,16,17)
• InChIKey: IUOPLVWEXMRRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-amino-9-benzyl-9H-purin-8-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(6-amino-9-benzylpurin-8-yl)sulfanyl]acetic acid
• Synonyms: [(6-Amino-9-benzyl-9H-purin-8-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD03765602
• PubChem SID: 160991432
• PubChem CID: 2772491

CALCULATED PROPERTIES

• Acid pKa: 3.726287
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.08977399
• LogD (pH = 7.4): -1.3685737
• Log P: 0.5525209
• Molar Refractivity: 84.573 cm^3
• Polarizability: 31.981474 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false