2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid sodium

• ChemBase ID: 132347
• Molecular Formular: C14H18N5NaO11P
• Molecular Mass: 486.283151
• Monoisotopic Mass: 486.06381233
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O.[Na]
• Canonical SMILES: OC(=O)CC(C(=O)O)Nc1ncnc2c1ncn2C1OC(C(C1O)O)COP(=O)(O)O.[Na]
• InChI: InChI=1S/C14H18N5O11P.Na/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28;/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)
• InChIKey: BATYGONZNKBHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid sodium
• IUPAC Traditional name: adenylosuccinate sodium
• Synonyms: Adenylosuccinic acid sodium salt; 腺苷酸基琥珀酸 钠盐

Database IDs

• CAS Number: 102129-67-9
• MDL Number: MFCD00151491
• PubChem SID: 24890909; 162226624
• PubChem CID: 16218914

CALCULATED PROPERTIES

• Acid pKa: 1.2194421
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): -7.8843665
• LogD (pH = 7.4): -11.924866
• Log P: -5.1594777
• Molar Refractivity: 96.1758 cm^3
• Polarizability: 37.782154 Å^3
• Polar Surface Area: 246.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ~96% (HPLC)