6-(6-amino-9H-purin-9-yl)-2-hydroxy-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-one sodium

• ChemBase ID: 132774
• Molecular Formular: C10H12N5NaO5P
• Molecular Mass: 336.196311
• Monoisotopic Mass: 336.04737442
• SMILES: c1nc(c2c(n1)n(cn2)C1CC2C(O1)COP(=O)(O2)O)N.[Na]
• Canonical SMILES: Nc1ncnc2c1ncn2C1OC2C(C1)OP(=O)(OC2)O.[Na]
• InChI: InChI=1S/C10H12N5O5P.Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5;/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)
• InChIKey: NWRDTLUKEJNROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(6-amino-9H-purin-9-yl)-2-hydroxy-hexahydro-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-2-one sodium
• IUPAC Traditional name: 6-(6-aminopurin-9-yl)-2-hydroxy-tetrahydro-4H-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-2-one sodium
• Synonyms: 2′-deoxy-3′:5′-cAMP; 2′-Deoxyadenosine 3′:5′-cyclic monophosphate sodium salt

Database IDs

• CAS Number: 93839-95-3
• EC Number: 298-869-6
• MDL Number: MFCD00057141
• PubChem SID: 24893389; 162227051
• PubChem CID: 16219209

CALCULATED PROPERTIES

• Acid pKa: 1.8570355
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.869434
• LogD (pH = 7.4): -2.794902
• Log P: -3.1089644
• Molar Refractivity: 68.7788 cm^3
• Polarizability: 27.203524 Å^3
• Polar Surface Area: 134.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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