({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid

• ChemBase ID: 120233
• Molecular Formular: C9H14N5O4P
• Molecular Mass: 287.212321
• Monoisotopic Mass: 287.07834058
• SMILES: n1(c2c(nc1)c(ncn2)N)CC(OCP(=O)(O)O)C
• Canonical SMILES: CC(Cn1cnc2c1ncnc2N)OCP(=O)(O)O
• InChI: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)
• InChIKey: SGOIRFVFHAKUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid
• IUPAC Traditional name: {[1-(6-aminopurin-9-yl)propan-2-yl]oxy}methylphosphonic acid
• Synonyms: (((1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonic acid

Database IDs

• PubChem SID: 162214586
• PubChem CID: 64987

CALCULATED PROPERTIES

• Acid pKa: 1.3533237
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.5553815
• LogD (pH = 7.4): -3.5490742
• Log P: -4.129043
• Molar Refractivity: 67.535 cm^3
• Polarizability: 25.71448 Å^3
• Polar Surface Area: 136.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true