(2Z)-2-(2-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-8-yl}hydrazin-1-ylidene)-5-bromo-1-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1H-indol-3-one

• ChemBase编号: 195568
• 分子式: C27H25BrN8O5
• 平均质量: 621.442
• 单一同位素质量: 620.11312794
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/1\N(c2c(C1=O)cc(cc2)Br)C/C=C/c1ccccc1)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(N/N=C/2\N(C/C=C/c3ccccc3)c3c(C2=O)cc(cc3)Br)nc2c1ncnc2N
• InChI: InChI=1S/C27H25BrN8O5/c28-15-8-9-17-16(11-15)20(38)25(35(17)10-4-7-14-5-2-1-3-6-14)33-34-27-32-19-23(29)30-13-31-24(19)36(27)26-22(40)21(39)18(12-37)41-26/h1-9,11,13,18,21-22,26,37,39-40H,10,12H2,(H,32,34)(H2,29,30,31)/b7-4+,33-25-/t18-,21-,22-,26-/m1/s1
• InChIKey: BITFPOWDSFCEJB-ULVMSOJISA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(2-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-8-yl}hydrazin-1-ylidene)-5-bromo-1-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1H-indol-3-one
• IUPAC传统名: (2Z)-2-(2-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl}hydrazin-1-ylidene)-5-bromo-1-[(2E)-3-phenylprop-2-en-1-yl]indol-3-one

登记号

• PubChem SID: 164251478
• PubChem CID: 16398604

理论计算性质

• 极化性: 57.809914 Å^3
• 极化表面积: 184.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 10.274977
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 2.875272
• LogD (pH = 7.4): 2.958756
• Log P: 2.9605227
• 摩尔折射率: 155.6124 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds