6G6
概要
| 表記: | 2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate |
| 組成式: | C13 H21 Cl2 N5 O16 P4 |
| 電荷: | 0 |
| 化学式量: | 698.131 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 | 2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate |
| OpenEye OEToolkits | 2.0.4 | 2-azanyl-9-[(2~{R},3~{R},4~{R},5~{R})-5-[[[[bis(chloranyl)-[oxidanyl(phosphonooxy)phosphoryl]methyl]-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3-methoxy-4-oxidanyl-oxolan-2-yl]-7-methyl-purin-7-ium-6-olate |
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 | OP(=O)(O)OP(C(Cl)(Cl)P(O)(=O)OP(O)(=O)OCC1OC(C(C1O)OC)n2c[n+](C)c3c2nc(N)nc3[O-])(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C13H21Cl2N5O16P4/c1-19-4-20(9-6(19)10(22)18-12(16)17-9)11-8(32-2)7(21)5(34-11)3-33-40(30,31)36-38(25,26)13(14,15)37(23,24)35-39(27,28)29/h4-5,7-8,11,21H,3H2,1-2H3,(H7-,16,17,18,22,23,24,25,26,27,28,29,30,31)/t5-,7-,8-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | ULCNCADMRQHHSX-IOSLPCCCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(=O)O[P](O)(O)=O)O[C@H]1n2c[n+](C)c3c([O-])nc(N)nc23 |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(=O)O[P](O)(O)=O)O[CH]1n2c[n+](C)c3c([O-])nc(N)nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[n+]1cn(c2c1c(nc(n2)N)[O-])[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)OP(=O)(O)O)(Cl)Cl)O)O)OC |
| SMILES | OpenEye OEToolkits | 2.0.4 | C[n+]1cn(c2c1c(nc(n2)N)[O-])C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)OP(=O)(O)O)(Cl)Cl)O)O)OC |
