[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]nonanoate

• ChemBase编号: 2068
• 分子式: C37H51N5O7
• 平均质量: 677.83014
• 单一同位素质量: 677.378849
• SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](CCCCCCCCC(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc3c1ncnc3N)[C@H]2O
• Canonical SMILES: O=C(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)CCCCCCCC[C@@H]1C[C@@H]2[C@]([C@@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
• InChI: InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25-,26-,27+,28+,31+,32-,33-,36-,37+/m1/s1
• InChIKey: CKSDYJASHNGOOS-YNUFDGECSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]nonanoate
• IUPAC传统名: [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]nonanoate
• 别名: EM-1745

登记号

• PubChem SID: 160965522; 46508185
• PubChem CID: 46936352

理论计算性质

JChem

• Acid pKa: 10.323853
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 4.7744546
• LogD (pH = 7.4): 4.917568
• Log P: 4.920289
• 摩尔折射率: 182.5531 cm^3
• 极化性: 71.70518 Å^3
• 极化表面积: 186.07 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.29
• LOG S: -5.08
• 溶解度: 5.59e-03 g/l

详细说明

DrugBank - DB02323

Drug information: experimental