9V9
概要
| 表記: | 1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one |
| 組成式: | C11 H15 N2 O8 P S |
| 電荷: | 0 |
| 化学式量: | 366.284 Da |
| 分子種別: | RNA linking |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one |
| OpenEye OEToolkits | 2.0.6 | [(1~{R},3~{R},4~{R},7~{S})-3-(5-methyl-4-oxidanylidene-2-sulfanylidene-pyrimidin-1-yl)-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-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 | C1(=O)NC(N(C=C1C)C2OC3(COP(O)(O)=O)C(C2OC3)O)=S |
| InChI | InChI | 1.03 | InChI=1S/C11H15N2O8PS/c1-5-2-13(10(23)12-8(5)15)9-6-7(14)11(21-9,3-19-6)4-20-22(16,17)18/h2,6-7,9,14H,3-4H2,1H3,(H,12,15,23)(H2,16,17,18)/t6-,7+,9-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | OQJRNZAUGSRQOO-YRCORFKGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=S)NC1=O |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O)CO[P](O)(O)=O)C(=S)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=CN(C(=S)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=CN(C(=S)NC1=O)C2C3C(C(O2)(CO3)COP(=O)(O)O)O |
