8EF
概要
表記: | 2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate |
組成式: | C12 H20 N4 O7 P2 S |
電荷: | 0 |
化学式量: | 426.322 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
OpenEye OEToolkits | 2.0.6 | 2-[(5~{S})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl 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 |
InChI | InChI | 1.03 | InChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,11H,1,3-4,6-7H2,2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | YBJKPSYOFQHZDJ-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CN2CS[C@@H](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)c(N)n1 |
SMILES | CACTVS | 3.385 | Cc1ncc(CN2CS[CH](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)c(N)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ncc(c(n1)N)CN2CS[C@H](C2=C)CCOP(=O)(O)OP(=O)(O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ncc(c(n1)N)CN2CSC(C2=C)CCOP(=O)(O)OP(=O)(O)O |