({2-[({[({3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl}oxy)phosphonic acid

• ChemBase ID: 102182
• Molecular Formular: C23H38N7O17P3S
• Molecular Mass: 809.570803
• Monoisotopic Mass: 809.12577368
• SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)O
• Canonical SMILES: O=C(NCCSC(=O)C)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
• InChI: InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)
• InChIKey: ZSLZBFCDCINBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2-[({[({3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl}oxy)phosphonic acid
• IUPAC Traditional name: (2-{[({3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl)oxyphosphonic acid
• Synonyms: Acetyl-CoA trilithium salt; ACETYL COENZYME A TRILITHIUM SALT TRIHYDRATE

Database IDs

• CAS Number: 72-89-9
• EC Number: 200-790-9
• PubChem SID: 162089555
• PubChem CID: 181

CALCULATED PROPERTIES

• Acid pKa: 0.82524794
• H Acceptors: 17
• H Donor: 9
• LogD (pH = 5.5): -10.499523
• LogD (pH = 7.4): -12.143543
• Log P: -6.9752107
• Molar Refractivity: 172.208 cm^3
• Polarizability: 68.733955 Å^3
• Polar Surface Area: 363.63 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 92-95%

DETAILS

MP Biomedicals - 02100490

Trilithium Salt
Trihydrate
Purity: 92-95%