{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(icosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid hydrate

• ChemBase编号: 131843
• 分子式: C41H76N7O18P3S
• 平均质量: 1080.064523
• 单一同位素质量: 1079.41803952
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)O.O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCC(=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.O
• InChI: InChI=1S/C41H74N7O17P3S.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48;/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56);1H2/t30-,34-,35-,36+,40-;/m1./s1
• InChIKey: PQQZSNYHTKAWAJ-XQPIKGRXSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-[(2-{[2-(icosanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid hydrate
• IUPAC传统名: eicosanoyl-CoA hydrate
• 别名: Eicosanoyl coenzyme A; Arachidoyl Coenzyme A hydrate

登记号

• MDL号: MFCD00167229
• PubChem SID: 24890725; 162226120
• PubChem CID: 71308480

理论计算性质

• Acid pKa: 0.8207477
• 质子受体: 17
• 质子供体: 9
• LogD (pH = 5.5): -2.269176
• LogD (pH = 7.4): -3.8854833
• Log P: 2.3334587
• 摩尔折射率: 255.0519 cm^3
• 极化性: 101.3458 Å^3
• 极化表面积: 363.63 Å^2
• 可自由旋转的化学键: 38
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥85%