(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)-1-benzyl-5-bromo-2,3-dihydro-1H-indol-3-one

• ChemBase编号: 197782
• 分子式: C25H23BrN8O5
• 平均质量: 595.40472
• 单一同位素质量: 594.09747788
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/1\N(c2c(C1=O)cc(cc2)Br)Cc1ccccc1)[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(Cc3ccccc3)c3c(C2=O)cc(cc3)Br)nc2c1ncnc2N
• InChI: InChI=1S/C25H23BrN8O5/c26-13-6-7-15-14(8-13)18(36)23(33(15)9-12-4-2-1-3-5-12)31-32-25-30-17-21(27)28-11-29-22(17)34(25)24-20(38)19(37)16(10-35)39-24/h1-8,11,16,19-20,24,35,37-38H,9-10H2,(H,30,32)(H2,27,28,29)/b31-23-/t16-,19-,20-,24-/m1/s1
• InChIKey: WCLWEFAYCXJCOR-ARNLCFIDSA-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)-1-benzyl-5-bromo-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)-1-benzyl-5-bromoindol-3-one

登记号

• PubChem SID: 164253692
• PubChem CID: 16399035

理论计算性质

• Acid pKa: 10.269173
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 2.265356
• LogD (pH = 7.4): 2.3488326
• Log P: 2.350607
• 摩尔折射率: 145.2938 cm^3
• 极化性: 54.345623 Å^3
• 极化表面积: 184.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds