trilithium(1+) ion 2-[({[(3-{[2-({2-[(1,2-13C2)acetylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy](hydroxy)phosphoryl}oxy)methyl]-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl phosphate

• ChemBase ID: 136183
• Molecular Formular: C23H35Li3N7O17P3S
• Molecular Mass: 829.35529268
• Monoisotopic Mass: 829.15702191
• SMILES: [Li+].[Li+].[Li+].CC(C)(COP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1ncnc2N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCS[13C](=O)[13CH3])O
• Canonical SMILES: O=C(NCCS[13C](=O)[13CH3])CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)O)[O-])(C)C)O.[Li+].[Li+].[Li+]
• InChI: InChI=1S/C23H38N7O17P3S.3Li/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);;;/q;3*+1/p-3/i1+1,12+1
• InChIKey: FTRFBNATWBKIQU-AMVXMALOSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trilithium(1+) ion 2-[({[(3-{[2-({2-[(1,2-^1^3C₂)acetylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy](hydroxy)phosphoryl}oxy)methyl]-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl phosphate
• IUPAC Traditional name: trilithium(1+) ion 2-({[(3-{[2-({2-[(1,2-^1^3C₂)acetylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl phosphonato)oxy(hydroxy)phosphoryl]oxy}methyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl phosphate
• Synonyms: Acetyl-1,2-13C2 coenzyme A lithium salt; 乙酰基-1,2-13C2 辅酶 A 锂盐

Database IDs

• PubChem SID: 162230454
• PubChem CID: 71309652

CALCULATED PROPERTIES

• Acid pKa: 0.8207477
• H Acceptors: 17
• H Donor: 6
• LogD (pH = 5.5): -10.527379
• LogD (pH = 7.4): -12.143686
• Log P: -5.9247446
• Molar Refractivity: 168.8429 cm^3
• Polarizability: 68.37998 Å^3
• Polar Surface Area: 372.12 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 811.57 by atom % calculation (as free acid)
• Empirical Formula (Hill Notation): 13C2C21H38N7O17P3S · xLi+

DETAILS

Sigma Aldrich - 658650

Other Notes
Molecular weight and empirical formula based on the free acid.
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.