(2R)-2-({4-[(2S)-1-(2-amino-4-hydroxyquinazolin-6-yl)-3-[({[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]carbamoyl}methyl)amino]-2-hydroxypropan-2-yl]phenyl}formamido)pentanedioic acid

• ChemBase编号: 2508
• 分子式: C30H37N6O15P
• 平均质量: 752.619741
• 单一同位素质量: 752.20545114
• SMILES: Nc1nc(O)c2cc(C[C@@](O)(CNCC(=O)N[C@@H]3O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]3O)c3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2n1
• Canonical SMILES: O=C(N[C@@H]1O[C@H]([C@@H]([C@H]1O)O)COP(=O)(O)O)CNC[C@@](c1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)O)(Cc1ccc2c(c1)c(O)nc(n2)N)O
• InChI: InChI=1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/t19-,20+,23+,24-,27-,30-/m1/s1
• InChIKey: QZUCAWXKEZPFBV-RCQHZQLASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({4-[(2S)-1-(2-amino-4-hydroxyquinazolin-6-yl)-3-[({[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]carbamoyl}methyl)amino]-2-hydroxypropan-2-yl]phenyl}formamido)pentanedioic acid
• IUPAC传统名: (2R)-2-({4-[(2S)-1-(2-amino-4-hydroxyquinazolin-6-yl)-3-[({[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]carbamoyl}methyl)amino]-2-hydroxypropan-2-yl]phenyl}formamido)pentanedioic acid
• 别名: N-[5'-O-Phosphono-Ribofuranosyl]-2-[2-Hydroxy-2-[4-[Glutamic Acid]-N-Carbonylphenyl]-3-[2-Amino-4-Hydroxy-Quinazolin-6-Yl]-Propanylamino]-Acetamide

登记号

• PubChem SID: 46508046; 160965958
• PubChem CID: 46936493

理论计算性质

JChem

• Acid pKa: 1.0964665
• 质子受体: 18
• 质子供体: 12
• LogD (pH = 5.5): -7.5690265
• LogD (pH = 7.4): -11.168677
• Log P: -3.347776
• 摩尔折射率: 174.929 cm^3
• 极化性: 68.71819 Å^3
• 极化表面积: 353.54 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.9
• LOG S: -4.15
• 溶解度: 5.28e-02 g/l

详细说明

DrugBank - DB02794

Drug information: experimental