{[(3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

• ChemBase ID: 129131
• Molecular Formular: C24H40N7O17P3S
• Molecular Mass: 823.597383
• Monoisotopic Mass: 823.14142375
• SMILES: CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1OP(=O)(O)O
• Canonical SMILES: CCC(=O)SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
• InChI: InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13?,17-,18-,19?,23?/m1/s1
• InChIKey: QAQREVBBADEHPA-HOMDEXLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC Traditional name: Propionyl-CoA
• Synonyms: Propionyl Coenzyme A; Propanoyl Coenzyme A; Propionyl-CoA

Database IDs

• CAS Number: 317-66-8
• PubChem SID: 162223430
• PubChem CID: 57502401; 439164
• Chemspider ID: 21106467
• MeSH Name: propionyl-coenzyme+A
• Wikipedia Title: Propionyl-CoA

CALCULATED PROPERTIES

• Acid pKa: 0.82524794
• H Acceptors: 17
• H Donor: 9
• LogD (pH = 5.5): -9.82686
• LogD (pH = 7.4): -11.4431505
• Log P: -5.2268386
• Molar Refractivity: 176.8349 cm^3
• Polarizability: 70.53484 Å^3
• Polar Surface Area: 363.63 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false