XCS
概要
| 表記: | (1R)-1-(4-AMINO-6-METHYL-2-OXO-1,2-DIHYDROQUINAZOLIN-8-YL)-1,4-ANHYDRO-2-DEOXY-5-O-PHOSPHONO-D-ERYTHRO-PENTITOL |
| 組成式: | C14 H18 N3 O7 P |
| 電荷: | 0 |
| 化学式量: | 371.282 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 | (1R)-1-(4-amino-6-methyl-2-oxo-1,2-dihydroquinazolin-8-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(4-amino-6-methyl-2-oxo-1H-quinazolin-8-yl)-3-hydroxy-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=C2N=C(N)c1cc(cc(c1N2)C3OC(COP(=O)(O)O)C(O)C3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3NC(=O)N=C(N)c3c1 |
| SMILES | CACTVS | 3.341 | Cc1cc([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)c3NC(=O)N=C(N)c3c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(c2c(c1)C(=NC(=O)N2)N)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(c2c(c1)C(=NC(=O)N2)N)C3CC(C(O3)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H18N3O7P/c1-6-2-7(12-8(3-6)13(15)17-14(19)16-12)10-4-9(18)11(24-10)5-23-25(20,21)22/h2-3,9-11,18H,4-5H2,1H3,(H2,20,21,22)(H3,15,16,17,19)/t9-,10+,11+/m0/s1 |
| InChIKey | InChI | 1.03 | LWUTWCSYDSLCGB-HBNTYKKESA-N |
