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

• ChemBase ID: 197687
• Molecular Formular: C9H9N5O5
• Molecular Mass: 267.19826
• Monoisotopic Mass: 267.06036841
• SMILES: n1c2c(c(=O)[nH]c1N[C@@H](CC(=O)O)C(=O)O)[nH]cn2
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)Nc1nc2nc[nH]c2c(=O)[nH]1
• InChI: InChI=1S/C9H9N5O5/c15-4(16)1-3(8(18)19)12-9-13-6-5(7(17)14-9)10-2-11-6/h2-3H,1H2,(H,15,16)(H,18,19)(H3,10,11,12,13,14,17)/t3-/m0/s1
• InChIKey: AUXMMPSVSKICMP-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253597
• PubChem CID: 1615861

CALCULATED PROPERTIES

• Acid pKa: 3.1271467
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.6127334
• LogD (pH = 7.4): -7.5291123
• Log P: -1.5656637
• Molar Refractivity: 60.723 cm^3
• Polarizability: 21.78374 Å^3
• Polar Surface Area: 156.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds