trilithium(1+) ion dihydrate 3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl ({[5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

• ChemBase ID: 102183
• Molecular Formular: C21H37Li3N7O18P3S
• Molecular Mass: 821.363863
• Monoisotopic Mass: 821.16087692
• SMILES: [Li+].[Li+].[Li+].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.[Li+].[Li+].[Li+].O.O
• InChI: InChI=1S/C21H36N7O16P3S.3Li.2H2O/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);;;;2*1H2/q;3*+1;;/p-3
• InChIKey: VYMAJVUGLWJGOO-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trilithium(1+) ion dihydrate 3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl ({[5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
• IUPAC Traditional name: triLithoTab dihydrate 3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl {[5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate
• Synonyms: Ubidecarenone (coenzyme, q-10); COENZYME A TRILITHIUM SALT DIHYDRATE

Database IDs

• CAS Number: 18439-24-2
• EC Number: 242-317-9
• PubChem SID: 162088383
• PubChem CID: 44134633

CALCULATED PROPERTIES

• Acid pKa: 0.82524794
• H Acceptors: 16
• H Donor: 7
• LogD (pH = 5.5): -10.340141
• LogD (pH = 7.4): -11.985006
• Log P: -6.8158183
• Molar Refractivity: 159.3751 cm^3
• Polarizability: 64.550964 Å^3
• Polar Surface Area: 355.05 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate

Product Information

• Purity: 96%

DETAILS

MP Biomedicals - 02100493

Chromatographically homogenous. Total CoA: 96+%.