4-{[6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-7-yl]oxy}-4-oxobutanoic acid sodium

• ChemBase ID: 131344
• Molecular Formular: C14H16N5NaO9P
• Molecular Mass: 452.268471
• Monoisotopic Mass: 452.05833303
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C2C(O1)COP(=O)(O2)O)OC(=O)CCC(=O)O)N.[Na]
• Canonical SMILES: OC(=O)CCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2N.[Na]
• InChI: InChI=1S/C14H16N5O9P.Na/c15-12-9-13(17-4-16-12)19(5-18-9)14-11(27-8(22)2-1-7(20)21)10-6(26-14)3-25-29(23,24)28-10;/h4-6,10-11,14H,1-3H2,(H,20,21)(H,23,24)(H2,15,16,17)
• InChIKey: ARVFNLFNJKMCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxo-hexahydro-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-7-yl]oxy}-4-oxobutanoic acid sodium
• IUPAC Traditional name: 4-{[6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-tetrahydro-4H-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-7-yl]oxy}-4-oxobutanoic acid sodium
• Synonyms: 2′-O-Monosuccinyladenosine 3′:5′-cyclic monophosphate sodium salt

Database IDs

• CAS Number: 104809-23-6
• MDL Number: MFCD00069734
• PubChem SID: 162225622
• PubChem CID: 71308422

CALCULATED PROPERTIES

• Acid pKa: 1.8273194
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -5.0845327
• LogD (pH = 7.4): -6.629962
• Log P: -3.7929978
• Molar Refractivity: 90.3343 cm^3
• Polarizability: 36.105522 Å^3
• Polar Surface Area: 198.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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