2-amino-3-(6-amino-9H-purin-9-yl)propanoic acid

• ChemBase ID: 119218
• Molecular Formular: C8H10N6O2
• Molecular Mass: 222.204
• Monoisotopic Mass: 222.08652359
• SMILES: n1(c2c(nc1)c(ncn2)N)CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(Cn1cnc2c1ncnc2N)N
• InChI: InChI=1S/C8H10N6O2/c9-4(8(15)16)1-14-3-13-5-6(10)11-2-12-7(5)14/h2-4H,1,9H2,(H,15,16)(H2,10,11,12)
• InChIKey: ZNLYVNWXRJEZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(6-amino-9H-purin-9-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(6-aminopurin-9-yl)propanoic acid
• Synonyms: 2-amino-3-(6-amino-9H-purin-9-yl)propanoic acid

Database IDs

• PubChem SID: 162107424
• PubChem CID: 289647

CALCULATED PROPERTIES

• Acid pKa: 1.6475891
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.829409
• LogD (pH = 7.4): -3.691812
• Log P: -3.687482
• Molar Refractivity: 55.2757 cm^3
• Polarizability: 20.996855 Å^3
• Polar Surface Area: 132.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds