trilithium(1+) ion (3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2,4,6,8-13C4)octanoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

• ChemBase ID: 136041
• Molecular Formular: C29H47Li3N7O17P3S
• Molecular Mass: 915.50008235
• Monoisotopic Mass: 915.25763197
• SMILES: [Li+].[Li+].[Li+].CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)OP(=O)(O)[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)[13CH2]C[13CH2]C[13CH2]C[13CH3])O
• Canonical SMILES: [13CH3]C[13CH2]C[13CH2]C[13CH2]C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O.[Li+].[Li+].[Li+]
• InChI: InChI=1S/C29H50N7O17P3S.3Li/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36;;;/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44);;;/q;3*+1/p-3/t18-,22-,23-,24+,28-;;;/m1.../s1/i1+1,5+1,7+1,9+1
• InChIKey: TUTBZLHSPWATJF-AENIDCCJSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trilithium(1+) ion (3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2,4,6,8-^1^3C₄)octanoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
• IUPAC Traditional name: trilithium(1+) ion (3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2,4,6,8-^1^3C₄)octanoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate
• Synonyms: Capryloyl-2,4,6,8-13C4 coenzyme A, lithium salt; Octanoyl-2,4,6,8-13C4 coenzyme A, lithium salt; Octanoyl-2,4,6,8-13C4 Coenzyme A, lithium salt; 辛酰-2,4,6,8-13C4 辅酶 A，锂盐; 辛酰-2,4,6,8-13C4 辅酶 A，锂盐

Database IDs

• PubChem SID: 162230312
• PubChem CID: 71309558

CALCULATED PROPERTIES

• Acid pKa: 0.8207477
• H Acceptors: 17
• H Donor: 6
• LogD (pH = 5.5): -7.604
• LogD (pH = 7.4): -9.220307
• Log P: -3.0013652
• Molar Refractivity: 196.4748 cm^3
• Polarizability: 79.21037 Å^3
• Polar Surface Area: 372.12 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 897.66 by atom % calculation (as the free acid)
• Empirical Formula (Hill Notation): C2513C4H50N7O17P3S · xLi+

DETAILS

Sigma Aldrich - 703885

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.