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

• ChemBase ID: 113105
• Molecular Formular: C7H7N5O2
• Molecular Mass: 193.16278
• Monoisotopic Mass: 193.05997449
• SMILES: c12c([nH]cn1)ncnc2NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C7H7N5O2/c13-4(14)1-8-6-5-7(10-2-9-5)12-3-11-6/h2-3H,1H2,(H,13,14)(H2,8,9,10,11,12)
• InChIKey: QQDOCXUDXYMTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9H-purin-6-yl)amino]acetic acid
• IUPAC Traditional name: (9H-purin-6-ylamino)acetic acid
• Synonyms: (9H-Purin-6-ylamino)-acetic acid

Database IDs

• CAS Number: 10082-93-6
• MDL Number: MFCD00520063
• PubChem SID: 162098302
• PubChem CID: 1241285

CALCULATED PROPERTIES

• Acid pKa: 3.4298565
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7861626
• LogD (pH = 7.4): -4.095605
• Log P: -2.3455412
• Molar Refractivity: 48.1773 cm^3
• Polarizability: 17.648958 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.92994

Product Information

• Purity: 95+%
• Classification: Rare Derivatives of Natural Compounds