4-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamoyl]-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanoic acid

• ChemBase编号: 172863
• 分子式: C32H42N12O6S
• 平均质量: 722.81768
• 单一同位素质量: 722.30709812
• SMILES: N(C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)CCNC(=O)CCC(NC(=O)c1ccc(cc1)N(Cc1nc2c(nc1)nc(nc2N)N)C)C(=O)O
• Canonical SMILES: O=C(CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C)NCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C32H42N12O6S/c1-44(15-18-14-37-28-26(38-18)27(33)42-31(34)43-28)19-8-6-17(7-9-19)29(47)39-20(30(48)49)10-11-24(46)36-13-12-35-23(45)5-3-2-4-22-25-21(16-51-22)40-32(50)41-25/h6-9,14,20-22,25H,2-5,10-13,15-16H2,1H3,(H,35,45)(H,36,46)(H,39,47)(H,48,49)(H2,40,41,50)(H4,33,34,37,42,43)/t20?,21-,22-,25-/m0/s1
• InChIKey: KCIRRPUIZUDBRT-NWXPOXQNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamoyl]-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanoic acid
• IUPAC传统名: 4-[(2-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}ethyl)carbamoyl]-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanoic acid
• 别名: Methotrexyl-N'-biotinylethylenediamine

登记号

• PubChem SID: 164228773
• PubChem CID: 71750055

理论计算性质

• Acid pKa: 3.596492
• 质子受体: 13
• 质子供体: 8
• LogD (pH = 5.5): -2.9268134
• LogD (pH = 7.4): -4.3676114
• Log P: -1.1477947
• 摩尔折射率: 190.7305 cm^3
• 极化性: 71.49205 Å^3
• 极化表面积: 272.57 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 245°C dec.

安全信息

• 保存条件: -20°C Freezer