6-(2-amino-6-oxo-6,9-dihydro-3H-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: 133199
• Molecular Formular: C14H18N5NaO8P
• Molecular Mass: 438.284951
• Monoisotopic Mass: 438.07906847
• SMILES: CCCC(=O)OC1C2C(COP(=O)(O2)O)OC1n1cnc2c1[nH]c(nc2=O)N.[Na]
• Canonical SMILES: CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1[nH]c(N)nc2=O.[Na]
• InChI: InChI=1S/C14H18N5O8P.Na/c1-2-3-7(20)26-10-9-6(4-24-28(22,23)27-9)25-13(10)19-5-16-8-11(19)17-14(15)18-12(8)21;/h5-6,9-10,13H,2-4H2,1H3,(H,22,23)(H3,15,17,18,21)
• InChIKey: WFLXBEJCVFJMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-amino-6-oxo-6,9-dihydro-3H-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-(2-amino-6-oxo-3H-purin-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-Monobutyrylguanosine 3′:5′-cyclic monophosphate sodium salt

Database IDs

• CAS Number: 58329-72-9
• MDL Number: MFCD00057112
• PubChem SID: 162227476; 24896610
• PubChem CID: 16219610

CALCULATED PROPERTIES

• Acid pKa: 1.7617959
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -2.1855597
• LogD (pH = 7.4): -2.3010628
• Log P: -0.76813376
• Molar Refractivity: 89.661 cm^3
• Polarizability: 35.361202 Å^3
• Polar Surface Area: 176.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C