2-[(6-oxo-6,7-dihydro-1H-purin-2-yl)amino]acetic acid

• ChemBase ID: 196496
• Molecular Formular: C7H7N5O3
• Molecular Mass: 209.16218
• Monoisotopic Mass: 209.05488911
• SMILES: c12nc([nH]c(=O)c1[nH]cn2)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1nc2nc[nH]c2c(=O)[nH]1
• InChI: InChI=1S/C7H7N5O3/c13-3(14)1-8-7-11-5-4(6(15)12-7)9-2-10-5/h2H,1H2,(H,13,14)(H3,8,9,10,11,12,15)
• InChIKey: FAPZNNPCYDCZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-oxo-6,7-dihydro-1H-purin-2-yl)amino]acetic acid
• IUPAC Traditional name: [(6-oxo-1,7-dihydropurin-2-yl)amino]acetic acid

Database IDs

• PubChem SID: 164252406
• PubChem CID: 1403531

CALCULATED PROPERTIES

• Acid pKa: 3.1961045
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.6685507
• LogD (pH = 7.4): -4.850154
• Log P: -1.5077239
• Molar Refractivity: 50.1937 cm^3
• Polarizability: 17.437498 Å^3
• Polar Surface Area: 119.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds