4-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-4-oxobutanoic acid

• ChemBase ID: 131852
• Molecular Formular: C14H17N5O7
• Molecular Mass: 367.31408
• Monoisotopic Mass: 367.11279791
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COC(=O)CCC(=O)O)O)O)N
• Canonical SMILES: OC(=O)CCC(=O)OCC1OC(C(C1O)O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C14H17N5O7/c15-12-9-13(17-4-16-12)19(5-18-9)14-11(24)10(23)6(26-14)3-25-8(22)2-1-7(20)21/h4-6,10-11,14,23-24H,1-3H2,(H,20,21)(H2,15,16,17)
• InChIKey: SOVSEJILHKLDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-4-oxobutanoic acid
• Synonyms: Adenosine 5′-succinate

Database IDs

• CAS Number: 102029-71-0
• MDL Number: MFCD00037996
• PubChem SID: 162226129
• PubChem CID: 3322184

CALCULATED PROPERTIES

• Acid pKa: 3.672972
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -3.6958134
• LogD (pH = 7.4): -5.113861
• Log P: -3.248573
• Molar Refractivity: 83.2404 cm^3
• Polarizability: 32.723576 Å^3
• Polar Surface Area: 182.91 Å^2
• Rotatable Bonds: 7
• 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