{[hydroxy({[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl})phosphoryl]oxy}phosphonic acid

• ChemBase编号: 4248
• 分子式: C15H28O6P2S
• 平均质量: 398.391742
• 单一同位素质量: 398.10818288
• SMILES: C(S[P@@](=O)(O)OP(=O)(O)O)/C=C(/C)\CC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C/CS[P@](=O)(OP(=O)(O)O)O)/CC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11-
• InChIKey: MYMLCRQRXFRQGP-PVMFERMNSA-N

名称和登记号

名称

• IUPAC标准名: {[hydroxy({[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanyl})phosphoryl]oxy}phosphonic acid
• IUPAC传统名: {hydroxy[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]sulfanylphosphoryl}oxyphosphonic acid
• 别名: FARNESYL THIOPYROPHOSPHATE

登记号

• PubChem SID: 160967680; 46506151
• PubChem CID: 46937015

理论计算性质

JChem

• Acid pKa: 2.013062
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.17200823
• LogD (pH = 7.4): -0.8760129
• Log P: 4.111677
• 摩尔折射率: 103.2294 cm^3
• 极化性: 39.435432 Å^3
• 极化表面积: 104.06 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.44
• LOG S: -3.46
• 溶解度: 1.38e-01 g/l

详细说明

DrugBank - DB04695

Drug information: experimental