lithium(1+) ion 3-[(2-{3-[(2R)-3-{[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-oxo(1,2,3-13C3)propanoate

• ChemBase ID: 136061
• Molecular Formular: C24H37LiN7O19P3S
• Molecular Mass: 862.49132751
• Monoisotopic Mass: 862.13384695
• SMILES: [Li+].CC([C@@H](O)C(=O)NCCC(=O)NCCS[13C](=O)[13CH2][13C](=O)[O-])(COP(=O)(OP(=O)(O)CO[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1c2ncnc(c2nc1)N)O)C
• Canonical SMILES: O=C(NCCS[13C](=O)[13CH2][13C](=O)[O-])CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(CO[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O.[Li+]
• InChI: InChI=1S/C24H38N7O19P3S.Li/c1-24(2,18(37)21(38)27-4-3-12(32)26-5-6-54-14(35)7-13(33)34)8-47-53(44,45)50-51(39,40)11-46-23-17(49-52(41,42)43)16(36)22(48-23)31-10-30-15-19(25)28-9-29-20(15)31;/h9-10,16-18,22-23,36-37H,3-8,11H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,39,40)(H,44,45)(H2,25,28,29)(H2,41,42,43);/q;+1/p-1/t16-,17+,18+,22-,23+;/m1./s1/i7+1,13+1,14+1
• InChIKey: XZBFXZRVMJPNCZ-VLZOZIQLSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 3-[(2-{3-[(2R)-3-{[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-oxo(1,2,3-^1^3C₃)propanoate
• IUPAC Traditional name: lithium(1+) ion 3-[(2-{3-[(2R)-3-({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]oxy}methyl(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-oxo(1,2,3-^1^3C₃)propanoate
• Synonyms: Malonyl-13C3 coenzyme A lithium salt; 丙二酰-13C3 辅酶 A 锂盐

Database IDs

• PubChem SID: 162230332
• PubChem CID: 71309572

CALCULATED PROPERTIES

• Acid pKa: 0.38429236
• H Acceptors: 20
• H Donor: 9
• LogD (pH = 5.5): -12.354016
• LogD (pH = 7.4): -15.643334
• Log P: -6.370516
• Molar Refractivity: 188.9116 cm^3
• Polarizability: 71.16102 Å^3
• Polar Surface Area: 403.76 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 856.57 by atom % calculation (as a free acid)
• Empirical Formula (Hill Notation): 13C3C21H38N7O19P3S · xLi+

DETAILS

Sigma Aldrich - 655759

Other Notes
Molecular weight and empirical formula based on free acid.
Packaging
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