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

• ChemBase编号: 2641
• 分子式: C33H48N9O17P3S
• 平均质量: 967.770603
• 单一同位素质量: 967.21017201
• SMILES: CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(=O)(O)O)n1cnc2c1ncnc2N)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccccc12
• Canonical SMILES: O=C(NCCSCC(=O)NCCc1c[nH]c2c1cccc2)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
• InChI: InChI=1S/C33H48N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-6,13,17-18,22,26-28,32,38,45-46H,7-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26+,27-,28-,32+/m0/s1
• InChIKey: ZRDQFWRSRPZOSQ-KOGRCXSVSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[({[2-(indol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: @coa-S-acetyl tryptamine
• 别名: Coa-S-Acetyl Tryptamine

登记号

• PubChem SID: 46507732; 160966090
• PubChem CID: 46936530

理论计算性质

JChem

• Acid pKa: 0.8136604
• 质子受体: 18
• 质子供体: 10
• LogD (pH = 5.5): -9.569055
• LogD (pH = 7.4): -11.172554
• Log P: -7.6608486
• 摩尔折射率: 219.2882 cm^3
• 极化性: 87.629105 Å^3
• 极化表面积: 388.55 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.02
• LOG S: -2.56
• 溶解度: 2.66e+00 g/l

详细说明

DrugBank - DB02931

Drug information: experimental