4-({[(2R,3S,5R,6R)-5-amino-6-{[(1R,2S,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-3-hydroxyoxan-2-yl]methyl}carbamoyl)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanoic acid

• ChemBase编号: 172864
• 分子式: C38H57N13O13
• 平均质量: 903.93848
• 单一同位素质量: 903.41987895
• SMILES: c1c(ccc(c1)N(Cc1nc2c(nc1)nc(nc2N)N)C)C(=O)NC(CCC(=O)NC[C@@H]1O[C@@H]([C@H](C[C@@H]1O)N)O[C@H]1[C@@H]([C@@H]([C@@H](C[C@H]1N)N)O[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)N)O)CO)O)C(=O)O
• Canonical SMILES: OC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@H]([C@H]([C@@H]2O)O[C@H]2O[C@@H](CNC(=O)CCC(C(=O)O)NC(=O)c3ccc(cc3)N(Cc3cnc4c(n3)c(N)nc(n4)N)C)[C@H](C[C@@H]2N)O)N)[C@H]([C@H]([C@@H]1O)N)O
• InChI: InChI=1S/C38H57N13O13/c1-51(12-15-10-46-33-26(47-15)32(43)49-38(44)50-33)16-4-2-14(3-5-16)34(58)48-20(35(59)60)6-7-24(54)45-11-22-21(53)9-19(41)36(61-22)63-30-17(39)8-18(40)31(29(30)57)64-37-28(56)25(42)27(55)23(13-52)62-37/h2-5,10,17-23,25,27-31,36-37,52-53,55-57H,6-9,11-13,39-42H2,1H3,(H,45,54)(H,48,58)(H,59,60)(H4,43,44,46,49,50)/t17-,18+,19+,20?,21-,22+,23+,25-,27+,28+,29-,30+,31-,36+,37+/m0/s1
• InChIKey: WENDJUQBUYEFLU-WRYHHRLISA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2R,3S,5R,6R)-5-amino-6-{[(1R,2S,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-3-hydroxyoxan-2-yl]methyl}carbamoyl)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanoic acid
• IUPAC传统名: 4-({[(2R,3S,5R,6R)-5-amino-6-{[(1R,2S,3S,4R,6S)-4,6-diamino-3-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-3-hydroxyoxan-2-yl]methyl}carbamoyl)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]butanoic acid
• 别名: Methotrexyl Tobramycin Amide

登记号

• PubChem SID: 164228774
• PubChem CID: 71750056

理论计算性质

• Acid pKa: 2.9784057
• 质子受体: 24
• 质子供体: 14
• LogD (pH = 5.5): -16.609957
• LogD (pH = 7.4): -11.8914995
• Log P: -9.089954
• 摩尔折射率: 222.7058 cm^3
• 极化性: 87.36314 Å^3
• 极化表面积: 444.49 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Yellow Solid
• 熔点: >225°C dec.

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under inert atmosphere
• 保存注意事项: Hygroscopic