FOX
概要
| 表記: | ((1R,2S,4R)-4-{[2-AMINO-5-(FORMYLAMINO)-6-OXO-3,6-DIHYDROPYRIMIDIN-4-YL]AMINO}-2-HYDROXYCYCLOPENTYL)METHYL 5'-PHOSPHATE |
| 組成式: | C11 H18 N5 O7 P |
| 電荷: | 0 |
| 化学式量: | 363.264 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,2S,4R)-4-{[2-amino-5-(formylamino)-6-oxo-3,6-dihydropyrimidin-4-yl]amino}-2-hydroxycyclopentyl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(1R,2S,4R)-4-[(2-amino-5-formamido-6-oxo-3H-pyrimidin-4-yl)amino]-2-hydroxy-cyclopentyl]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=C1N=C(NC(=C1NC=O)NC2CC(COP(=O)(O)O)C(O)C2)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)C(=C(N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2)N1)NC=O |
| SMILES | CACTVS | 3.341 | NC1=NC(=O)C(=C(N[CH]2C[CH](O)[CH](CO[P](O)(O)=O)C2)N1)NC=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@H](C[C@@H]([C@H]1COP(=O)(O)O)O)NC2=C(C(=O)N=C(N2)N)NC=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(CC(C1COP(=O)(O)O)O)NC2=C(C(=O)N=C(N2)N)NC=O |
| InChI | InChI | 1.03 | InChI=1S/C11H18N5O7P/c12-11-15-9(8(13-4-17)10(19)16-11)14-6-1-5(7(18)2-6)3-23-24(20,21)22/h4-7,18H,1-3H2,(H,13,17)(H2,20,21,22)(H4,12,14,15,16,19)/t5-,6-,7+/m1/s1 |
| InChIKey | InChI | 1.03 | UQRLPMGPCBTFTR-QYNIQEEDSA-N |
