RNL
概要
| 表記: | (1R,2S)-2-({2-[(4S)-7-methyl-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl}carbamoyl)cyclopropane-1-carboxylic acid |
| 組成式: | C13 H15 N5 O4 |
| 電荷: | 0 |
| 化学式量: | 305.289 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 | (1R,2S)-2-({2-[(4S)-7-methyl-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl}carbamoyl)cyclopropane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S})-2-[2-(7-methyl-8-oxidanylidene-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid |
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 | O=C(O)C1CC1C(=O)NCCc1nnc2n1C=CN(C)C2=O |
| InChI | InChI | 1.06 | InChI=1S/C13H15N5O4/c1-17-4-5-18-9(15-16-10(18)12(17)20)2-3-14-11(19)7-6-8(7)13(21)22/h4-5,7-8H,2-3,6H2,1H3,(H,14,19)(H,21,22)/t7-,8+/m0/s1 |
| InChIKey | InChI | 1.06 | ZHMWBBORZYXPPK-JGVFFNPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C=Cn2c(CCNC(=O)[C@H]3C[C@H]3C(O)=O)nnc2C1=O |
| SMILES | CACTVS | 3.385 | CN1C=Cn2c(CCNC(=O)[CH]3C[CH]3C(O)=O)nnc2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C=Cn2c(nnc2C1=O)CCNC(=O)[C@H]3C[C@H]3C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C=Cn2c(nnc2C1=O)CCNC(=O)C3CC3C(=O)O |
