6JR
概要
| 表記: | 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one |
| 別名: | PET-cGMP |
| 組成式: | C18 H16 N5 O7 P |
| 電荷: | 0 |
| 化学式量: | 445.323 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 | 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one |
| OpenEye OEToolkits | 2.0.4 | 3-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-oxidanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-4~{H}-imidazo[1,2-a]purin-9-one |
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 | n54C(c3ncn(C2OC1COP(OC1C2O)(O)=O)c3Nc4nc(c5)c6ccccc6)=O |
| InChI | InChI | 1.03 | InChI=1S/C18H16N5O7P/c24-13-14-11(7-28-31(26,27)30-14)29-17(13)23-8-19-12-15(23)21-18-20-10(6-22(18)16(12)25)9-4-2-1-3-5-9/h1-6,8,11,13-14,17,24H,7H2,(H,20,21)(H,26,27)/t11-,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | TVSIKYJKUPRIDV-LSCFUAHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3cnc4C(=O)n5cc(nc5Nc34)c6ccccc6 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3cnc4C(=O)n5cc(nc5Nc34)c6ccccc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)c2cn3c(n2)Nc4c(ncn4[C@H]5[C@@H]([C@H]6[C@H](O5)COP(=O)(O6)O)O)C3=O |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)c2cn3c(n2)Nc4c(ncn4C5C(C6C(O5)COP(=O)(O6)O)O)C3=O |
