HN1
概要
| 表記: | (6S,8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one |
| 組成式: | C19 H30 N5 O9 P |
| 電荷: | 0 |
| 化学式量: | 503.443 Da |
| 分子種別: | DNA LINKING |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (6S,8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one |
| OpenEye OEToolkits | 1.7.2 | [(2R,3S,5R)-3-oxidanyl-5-[(6S,8R)-8-oxidanyl-6-[(1S)-1-oxidanylhexyl]-10-oxidanylidene-4,6,7,8-tetrahydropyrimido[1,2-a]purin-3-yl]oxolan-2-yl]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)OCC4OC(n1cnc3c1NC2=NC(C(O)CCCCC)CC(O)N2C3=O)CC4O |
| InChI | InChI | 1.03 | InChI=1S/C19H30N5O9P/c1-2-3-4-5-11(25)10-6-14(27)24-18(28)16-17(22-19(24)21-10)23(9-20-16)15-7-12(26)13(33-15)8-32-34(29,30)31/h9-15,25-27H,2-8H2,1H3,(H,21,22)(H2,29,30,31)/t10-,11-,12-,13+,14+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | OOIOCUIVTIOESO-PKCACUDHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCC[C@H](O)[C@@H]1C[C@@H](O)N2C(=O)c3ncn([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)c3NC2=N1 |
| SMILES | CACTVS | 3.370 | CCCCC[CH](O)[CH]1C[CH](O)N2C(=O)c3ncn([CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4)c3NC2=N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCCC[C@@H]([C@@H]1C[C@H](N2C(=O)c3c(n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)NC2=N1)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCCCC(C1CC(N2C(=O)c3c(n(cn3)C4CC(C(O4)COP(=O)(O)O)O)NC2=N1)O)O |
