{[(2R,3S,4R,5R)-2-({[({[(3R)-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: 125606
• Molecular Formular: C23H38N7O17P3S
• Molecular Mass: 809.570803
• Monoisotopic Mass: 809.12577368
• SMILES: CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)O
• Canonical SMILES: O=C(NCCSC(=O)C)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=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)/t13-,16-,17-,18+,22-/m1/s1
• InChIKey: ZSLZBFCDCINBPY-ZSJPKINUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4R,5R)-2-({[({[(3R)-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: acetyl-CoA
• Synonyms: Acetyl-CoA

Database IDs

• CAS Number: 72-89-9
• PubChem SID: 162219956
• PubChem CID: 444493
• CHEBI ID: 15351
• Chemspider ID: 392413
• MeSH Name: Acetyl+Coenzyme+A
• Wikipedia Title: Acetyl-CoA

CALCULATED PROPERTIES

• Acid pKa: 0.82524794
• H Acceptors: 17
• H Donor: 9
• LogD (pH = 5.5): -10.527396
• LogD (pH = 7.4): -12.143686
• Log P: -5.9273744
• 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