5R4
概要
表記: | 3-[3-(acetyl{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)prop-1-yn-1-yl]benzamide |
組成式: | C24 H24 Cl N5 O4 |
電荷: | 0 |
化学式量: | 481.931 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | 3-[3-(acetyl{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)prop-1-yn-1-yl]benzamide |
OpenEye OEToolkits | 2.0.7 | 3-[3-[[(1~{R},2~{R},3~{S},4~{R})-4-(4-chloranylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(oxidanyl)cyclopentyl]methyl-ethanoyl-amino]prop-1-ynyl]benzamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | NC(=O)c1cccc(c1)C#CCN(CC1CC(C(O)C1O)n1ccc2c1ncnc2Cl)C(C)=O |
InChI | InChI | 1.03 | InChI=1S/C24H24ClN5O4/c1-14(31)29(8-3-5-15-4-2-6-16(10-15)23(26)34)12-17-11-19(21(33)20(17)32)30-9-7-18-22(25)27-13-28-24(18)30/h2,4,6-7,9-10,13,17,19-21,32-33H,8,11-12H2,1H3,(H2,26,34)/t17-,19-,20-,21+/m1/s1 |
InChIKey | InChI | 1.03 | AHVJTPYPUIHNLS-WLRLJWMZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N(CC#Cc1cccc(c1)C(N)=O)C[C@H]2C[C@H]([C@H](O)[C@@H]2O)n3ccc4c(Cl)ncnc34 |
SMILES | CACTVS | 3.385 | CC(=O)N(CC#Cc1cccc(c1)C(N)=O)C[CH]2C[CH]([CH](O)[CH]2O)n3ccc4c(Cl)ncnc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N(CC#Cc1cccc(c1)C(=O)N)C[C@H]2C[C@H]([C@@H]([C@@H]2O)O)n3ccc4c3ncnc4Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N(CC#Cc1cccc(c1)C(=O)N)CC2CC(C(C2O)O)n3ccc4c3ncnc4Cl |