N-(9-{2-hydroxy-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-6-yl}-9H-purin-6-yl)butanamide sodium

• ChemBase ID: 131648
• Molecular Formular: C14H18N5NaO6P
• Molecular Mass: 406.286151
• Monoisotopic Mass: 406.08923923
• SMILES: CCCC(=O)Nc1c2c(ncn1)n(cn2)C1CC2C(O1)COP(=O)(O2)O.[Na]
• Canonical SMILES: CCCC(=O)Nc1ncnc2c1ncn2C1OC2C(C1)OP(=O)(OC2)O.[Na]
• InChI: InChI=1S/C14H18N5O6P.Na/c1-2-3-10(20)18-13-12-14(16-6-15-13)19(7-17-12)11-4-8-9(24-11)5-23-26(21,22)25-8;/h6-9,11H,2-5H2,1H3,(H,21,22)(H,15,16,18,20)
• InChIKey: FJKPBOORPDEEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(9-{2-hydroxy-2-oxo-hexahydro-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-6-yl}-9H-purin-6-yl)butanamide sodium
• IUPAC Traditional name: N-(9-{2-hydroxy-2-oxo-tetrahydro-4H-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-6-yl}purin-6-yl)butanamide sodium
• Synonyms: N6-Monobutyryl-2′-deoxyadenosine 3′:5′-cyclic monophosphate sodium salt

Database IDs

• CAS Number: 108347-96-2
• MDL Number: MFCD00057140
• PubChem SID: 24897248; 162225925
• PubChem CID: 16219693

CALCULATED PROPERTIES

• Acid pKa: 1.8522114
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5661334
• LogD (pH = 7.4): -1.5818619
• Log P: -1.1550783
• Molar Refractivity: 88.1693 cm^3
• Polarizability: 34.612568 Å^3
• Polar Surface Area: 137.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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