WAS
概要
| 表記: | 2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate |
| 組成式: | C18 H31 N7 O9 |
| 電荷: | 0 |
| 化学式量: | 489.48 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 | 2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate |
| OpenEye OEToolkits | 2.0.7 | 2-[[4-(2-azanylhydrazinyl)-2-nitro-phenyl]amino]ethyl ~{N}-[2-[[(1~{S},2~{S},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]ethyl]carbamate |
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 | N(CCNC(=O)OCCNc1ccc(cc1[N+](=O)[O-])NNN)C2C(C(C(C(CO)(C2)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H31N7O9/c19-24-23-10-1-2-11(13(7-10)25(32)33)21-5-6-34-17(30)22-4-3-20-12-8-18(31,9-26)16(29)15(28)14(12)27/h1-2,7,12,14-16,20-21,23-24,26-29,31H,3-6,8-9,19H2,(H,22,30)/t12-,14-,15+,16-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | RDKDXFWNGAUKLV-IJCAJFLPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NNNc1ccc(NCCOC(=O)NCCN[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c(c1)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | NNNc1ccc(NCCOC(=O)NCCN[CH]2C[C](O)(CO)[CH](O)[CH](O)[CH]2O)c(c1)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NNN)[N+](=O)[O-])NCCOC(=O)NCCN[C@H]2C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NNN)[N+](=O)[O-])NCCOC(=O)NCCNC2CC(C(C(C2O)O)O)(CO)O |
