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

• ChemBase ID: 102864
• Molecular Formular: C21H42N7O19P3S
• Molecular Mass: 821.579963
• Monoisotopic Mass: 821.14690305
• SMILES: O.O.O.CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1OP(=O)(O)O)n1cnc2c1ncnc2N)C(O)C(=O)NCCC(=O)NCCS
• Canonical SMILES: SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O.O.O.O
• InChI: InChI=1S/C21H36N7O16P3S.3H2O/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;;;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);3*1H2
• InChIKey: JUPZQBBEINCFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid trihydrate
• IUPAC Traditional name: @coenzyme A trihydrate
• Synonyms: COENZYME A FREE ACID TRIHYDRATE

Database IDs

• CAS Number: 85-61-0
• EC Number: 201-619-0
• PubChem SID: 162090211
• PubChem CID: 44134634

CALCULATED PROPERTIES

• Acid pKa: 0.82524794
• H Acceptors: 16
• H Donor: 10
• LogD (pH = 5.5): -10.340141
• LogD (pH = 7.4): -11.985006
• Log P: -6.8158183
• Molar Refractivity: 162.7402 cm^3
• Polarizability: 64.9052 Å^3
• Polar Surface Area: 346.56 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02104809

Free Acid
Trihydrate
Lyophilized
The free acid form of CoA is relatively unstable. Do not store for more than 3-6 months.