IF9
概要
| 表記: | [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] dihydrogen phosphate |
| 組成式: | C11 H16 F N5 O9 P2 S |
| 電荷: | 0 |
| 化学式量: | 475.284 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] 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 |
| InChI | InChI | 1.06 | InChI=1S/C11H16FN5O9P2S/c1-11(12)6(18)4(2-24-28(23,29)26-27(20,21)22)25-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,29)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-,28+/m1/s1 |
| InChIKey | InChI | 1.06 | QCBAKKHBHHSVKS-VXAAHYPFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]1(F)[C@H](O)[C@@H](CO[P@@](S)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N |
| SMILES | CACTVS | 3.385 | C[C]1(F)[CH](O)[CH](CO[P](S)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)CO[P@@](=O)(OP(=O)(O)O)S)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(OP(=O)(O)O)S)O)F |
