VNR
概要
| 表記: | 1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol |
| 組成式: | C23 H35 N4 O16 P3 |
| 電荷: | 0 |
| 化学式量: | 716.462 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 | 1-deoxy-1-[(4aR)-4a-[(2Z)-2-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)but-2-en-1-yl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol |
| OpenEye OEToolkits | 1.7.2 | [(Z)-3-[[(4aR)-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5H-benzo[g]pteridin-4a-yl]methyl]pent-3-enyl] phosphono hydrogen 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)OCC(O)C(O)C(O)CN2C3=NC(=O)NC(=O)C3(Nc1cc(c(cc12)C)C)CC(=C/C)/CCOP(=O)(O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H35N4O16P3/c1-4-14(5-6-41-46(39,40)43-45(36,37)38)9-23-20(24-22(32)25-21(23)31)27(16-8-13(3)12(2)7-15(16)26-23)10-17(28)19(30)18(29)11-42-44(33,34)35/h4,7-8,17-19,26,28-30H,5-6,9-11H2,1-3H3,(H,39,40)(H,25,31,32)(H2,33,34,35)(H2,36,37,38)/b14-4+/t17-,18+,19-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | OAOWJIIZSRFUAL-QCJQWHCGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C/C=C(CCO[P](O)(=O)O[P](O)(O)=O)/C[C@@]12Nc3cc(C)c(C)cc3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C1=NC(=O)NC2=O |
| SMILES | CACTVS | 3.370 | CC=C(CCO[P](O)(=O)O[P](O)(O)=O)C[C]12Nc3cc(C)c(C)cc3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C1=NC(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C/C=C(\CCO[P@](=O)(O)OP(=O)(O)O)/C[C@]12C(=O)NC(=O)N=C1N(c3cc(c(cc3N2)C)C)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC=C(CCOP(=O)(O)OP(=O)(O)O)CC12C(=O)NC(=O)N=C1N(c3cc(c(cc3N2)C)C)CC(C(C(COP(=O)(O)O)O)O)O |
