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

• ChemBase ID: 126299
• Molecular Formular: C25H42N7O17P3S
• Molecular Mass: 837.623963
• Monoisotopic Mass: 837.15707381
• SMILES: CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n1cnc2c(N)ncnc12
• Canonical SMILES: CCCC(=O)SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
• InChI: InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)
• InChIKey: CRFNGMNYKDXRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(butanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
• IUPAC Traditional name: Butyryl-CoA
• Synonyms: Butyryl-CoA

Database IDs

• CAS Number: 2140-48-9
• PubChem SID: 162220638
• PubChem CID: 265
• CHEBI ID: 15517
• Chemspider ID: 260
• KEGG ID: C00136
• MeSH Name: butyryl-coenzyme+A
• Wikipedia Title: Butyryl-CoA

CALCULATED PROPERTIES

• Acid pKa: 0.82524794
• H Acceptors: 17
• H Donor: 9
• LogD (pH = 5.5): -9.382292
• LogD (pH = 7.4): -10.998582
• Log P: -4.78227
• Molar Refractivity: 181.4359 cm^3
• Polarizability: 72.33715 Å^3
• Polar Surface Area: 363.63 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false