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 butanoate sodium

• ChemBase ID: 131997
• Molecular Formular: C14H18N5NaO7P
• Molecular Mass: 422.285551
• Monoisotopic Mass: 422.08415385
• SMILES: CCCC(=O)OC1C2C(COP(=O)(O2)O)OC1n1cnc2c1ncnc2N.[Na]
• Canonical SMILES: CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2N.[Na]
• InChI: InChI=1S/C14H18N5O7P.Na/c1-2-3-8(20)25-11-10-7(4-23-27(21,22)26-10)24-14(11)19-6-18-9-12(15)16-5-17-13(9)19;/h5-7,10-11,14H,2-4H2,1H3,(H,21,22)(H2,15,16,17)
• InChIKey: QSEXPGXXMNULPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 butanoate sodium
• IUPAC Traditional name: 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 butanoate sodium
• Synonyms: 2′-O-Monobutyryladenosine 3′:5′-cyclic monophosphate sodium salt

Database IDs

• CAS Number: 55443-13-5
• MDL Number: MFCD00037615
• PubChem SID: 24896656; 162226274
• PubChem CID: 16219622

CALCULATED PROPERTIES

• Acid pKa: 1.832114
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.1825588
• LogD (pH = 7.4): -2.1092844
• Log P: -2.4338844
• Molar Refractivity: 88.6689 cm^3
• Polarizability: 35.380054 Å^3
• Polar Surface Area: 160.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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