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编号: 136041
• 分子式: C29H47Li3N7O17P3S
• 平均质量: 915.50008235
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 辛酰-2,4,6,8-13C4 辅酶 A，锂盐; 辛酰-2,4,6,8-13C4 辅酶 A，锂盐; 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

登记号

• PubChem SID: 162230312
• PubChem CID: 71309558

理论计算性质

• Acid pKa: 0.8207477
• 质子受体: 17
• 质子供体: 6
• LogD (pH = 5.5): -7.604
• LogD (pH = 7.4): -9.220307
• Log P: -3.0013652
• 摩尔折射率: 196.4748 cm^3
• 极化性: 79.21037 Å^3
• 极化表面积: 372.12 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

理化性质

• 质量偏移: M+4

安全信息

• 德国WGK号: 3

产品相关信息

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

详细说明

Sigma Aldrich - 703885

Other Notes
分子量和经验式均基于游离酸。
包装
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.