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

• ChemBase ID: 105624
• Molecular Formular: C14H18N5O11P
• Molecular Mass: 463.293381
• Monoisotopic Mass: 463.07404305
• SMILES: OC1C(O)C(OC1COP(=O)(O)O)n1cnc2c1ncnc2NC(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)Nc1ncnc2c1ncn2C1OC(C(C1O)O)COP(=O)(O)O
• InChI: InChI=1S/C14H18N5O11P/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: OFBHPPMPBOJXRT-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
• IUPAC Traditional name: 2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}purin-6-yl)amino]butanedioic acid
• Synonyms: ADENYLOSUCCINIC ACID HYDRATE

Database IDs

• CAS Number: 19046-78-7
• PubChem SID: 162093636
• PubChem CID: 195

CALCULATED PROPERTIES

• Acid pKa: 1.2210654
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): -7.599729
• LogD (pH = 7.4): -11.836023
• Log P: -5.268165
• 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

• Storage Condition: 0°C

Product Information

• Purity: ~96%

DETAILS

MP Biomedicals - 02193567

Free Acid
Purity: ~96%
Hydrate