6-(6,8-diamino-9H-purin-9-yl)-2,7-dihydroxy-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-one

• ChemBase ID: 131372
• Molecular Formular: C10H13N6O6P
• Molecular Mass: 344.220581
• Monoisotopic Mass: 344.0634188
• SMILES: c1nc(c2c(n1)n(c(n2)N)C1C(C2C(O1)COP(=O)(O2)O)O)N
• Canonical SMILES: OC1C2OP(=O)(O)OCC2OC1n1c(N)nc2c1ncnc2N
• InChI: InChI=1S/C10H13N6O6P/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H2,12,15)(H,18,19)(H2,11,13,14)
• InChIKey: XKAQQTTUGGGUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(6,8-diamino-9H-purin-9-yl)-2,7-dihydroxy-hexahydro-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-2-one
• IUPAC Traditional name: 6-(6,8-diaminopurin-9-yl)-2,7-dihydroxy-tetrahydro-4H-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-2-one
• Synonyms: 8-Aminoadenosine 3′:5′-cyclic monophosphate

Database IDs

• CAS Number: 30685-40-6
• PubChem SID: 162225650
• PubChem CID: 324113

CALCULATED PROPERTIES

• Acid pKa: 1.86954
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -3.8705313
• LogD (pH = 7.4): -3.839512
• Log P: -4.0456786
• Molar Refractivity: 74.4632 cm^3
• Polarizability: 29.081644 Å^3
• Polar Surface Area: 180.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3