{[5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid amine

• ChemBase ID: 132148
• Molecular Formular: C10H17N6O6P
• Molecular Mass: 348.252341
• Monoisotopic Mass: 348.09471892
• SMILES: c1nc(c2c(n1)n(cn2)C1CC(C(O1)CO)OP(=O)(O)O)N.N
• Canonical SMILES: OCC1OC(CC1OP(=O)(O)O)n1cnc2c1ncnc2N.N
• InChI: InChI=1S/C10H14N5O6P.H3N/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19;/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19);1H3
• InChIKey: GQDFTFVBQLVIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid amine
• IUPAC Traditional name: [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid amine
• Synonyms: 2′-Deoxyadenosine 3′-monophosphate ammonium salt

Database IDs

• CAS Number: 102783-55-1
• MDL Number: MFCD00058133
• PubChem SID: 162226425
• PubChem CID: 71308524

CALCULATED PROPERTIES

• Acid pKa: 1.0831686
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -3.878441
• LogD (pH = 7.4): -4.9671907
• Log P: -4.3317194
• Molar Refractivity: 72.5578 cm^3
• Polarizability: 28.37536 Å^3
• Polar Surface Area: 165.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C