NMT
概要
| 表記: | 1-(O2-(METHYLCARBAMOYL)-O5-HYDROXYPHOSPHINYL-BETA-D-RIBOFURANOSYL)THYMINE |
| 組成式: | C12 H20 N3 O10 P |
| 電荷: | 0 |
| 化学式量: | 397.275 Da |
| 分子種別: | DNA LINKING |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 2'-O-[(S)-hydroxy(methylamino)methyl]-5-methyluridine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,4R,5R)-3-hydroxy-4-(hydroxy-methylamino-methoxy)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | 10.04 | O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OC(O)NC)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H](O)O[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O |
| SMILES | CACTVS | 3.341 | CN[CH](O)O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OC(NC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OC(NC)O |
| InChI | InChI | 1.03 | InChI=1S/C12H20N3O10P/c1-5-3-15(11(18)14-9(5)17)10-8(25-12(19)13-2)7(16)6(24-10)4-23-26(20,21)22/h3,6-8,10,12-13,16,19H,4H2,1-2H3,(H,14,17,18)(H2,20,21,22)/t6-,7-,8-,10-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | NBDRJSHPMIOFTH-REKNECKOSA-N |
