HQV
概要
| 表記: | (2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| 組成式: | C19 H29 N3 O16 P2 S |
| 電荷: | 0 |
| 化学式量: | 649.457 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 | (2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{R},4~{R},5~{S},6~{R})-3-[[(~{E})-but-2-enoyl]amino]-6-(hydroxymethyl)-4,5-bis(oxidanyl)thian-2-yl] 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 | C(C2C(C(C(N1C=CC(=O)NC1=O)O2)O)O)OP(OP(OC3C(C(O)C(O)C(CO)S3)NC([C@H]=CC)=O)(O)=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H29N3O16P2S/c1-2-3-10(24)20-12-15(28)14(27)9(6-23)41-18(12)37-40(33,34)38-39(31,32)35-7-8-13(26)16(29)17(36-8)22-5-4-11(25)21-19(22)30/h2-5,8-9,12-18,23,26-29H,6-7H2,1H3,(H,20,24)(H,31,32)(H,33,34)(H,21,25,30)/b3-2+/t8-,9-,12-,13-,14-,15-,16-,17-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | AFVRCJQTNTUWNQ-PIXURASRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C\C=C\C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)S[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O |
| SMILES | CACTVS | 3.385 | CC=CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)S[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C/C=C/C(=O)N[C@@H]1[C@H]([C@@H]([C@H](S[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC=CC(=O)NC1C(C(C(SC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O |
