sodium (4aR,6R,7R,7aS)-6-(6-butanamido-9H-purin-9-yl)-7-hydroxy-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-2-olate

• ChemBase ID: 102917
• Molecular Formular: C14H17N5NaO7P
• Molecular Mass: 421.277611
• Monoisotopic Mass: 421.07632882
• SMILES: [Na+].CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O
• Canonical SMILES: CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H]2[C@H]([C@H]1O)OP(=O)(OC2)[O-].[Na+]
• InChI: InChI=1S/C14H18N5O7P.Na/c1-2-3-8(20)18-12-9-13(16-5-15-12)19(6-17-9)14-10(21)11-7(25-14)4-24-27(22,23)26-11;/h5-7,10-11,14,21H,2-4H2,1H3,(H,22,23)(H,15,16,18,20);/q;+1/p-1/t7-,10-,11-,14-;/m1./s1
• InChIKey: GEIVLDFSTXXVRY-HOLUKZPASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4aR,6R,7R,7aS)-6-(6-butanamido-9H-purin-9-yl)-7-hydroxy-2-oxo-hexahydro-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-2-olate
• IUPAC Traditional name: sodium (4aR,6R,7R,7aS)-6-(6-butanamidopurin-9-yl)-7-hydroxy-2-oxo-tetrahydro-4H-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-2-olate
• Synonyms: 2'-O-MONOBUTYRYLADENOSINE-3',5'-cyclic-MONOPHOSPHATE

Database IDs

• CAS Number: 70253-67-7
• PubChem SID: 162090250
• PubChem CID: 44755104

CALCULATED PROPERTIES

• Acid pKa: 1.8277425
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.4677975
• LogD (pH = 7.4): -2.4825165
• Log P: -2.0666811
• Molar Refractivity: 88.5583 cm^3
• Polarizability: 35.194332 Å^3
• Polar Surface Area: 160.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02105515

Sodium Salt
White powder