2ID
概要
| 表記: | [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate |
| 組成式: | C13 H18 I N5 O8 P2 |
| 電荷: | 0 |
| 化学式量: | 561.163 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,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.9.2 | [(1R,2S,4S,5S)-4-[2-iodanyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]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 | 12.01 | O=P(O)(O)OC3CC(n1c2nc(I)nc(c2nc1)NC)C4CC34COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1 |
| InChIKey | InChI | 1.03 | NMVWLEUONAKGCD-SMWKGLLFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc(I)nc2n(cnc12)[C@H]3C[C@H](O[P](O)(O)=O)[C@]4(CO[P](O)(O)=O)C[C@H]34 |
| SMILES | CACTVS | 3.385 | CNc1nc(I)nc2n(cnc12)[CH]3C[CH](O[P](O)(O)=O)[C]4(CO[P](O)(O)=O)C[CH]34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CNc1c2c(nc(n1)I)n(cn2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CNc1c2c(nc(n1)I)n(cn2)C3CC(C4(C3C4)COP(=O)(O)O)OP(=O)(O)O |
