G8G
概要
表記: | (3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate |
組成式: | C12 H20 N4 O8 P2 S |
電荷: | 0 |
化学式量: | 442.322 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 | (3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate |
OpenEye OEToolkits | 2.0.6 | [(~{Z})-4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-3-sulfanyl-pent-3-enyl] 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 |
SMILES | ACDLabs | 12.01 | S/C(CCOP(OP(O)(O)=O)(=O)O)=C(\N(C=O)Cc1c(N)nc(C)nc1)C |
InChI | InChI | 1.03 | InChI=1S/C12H20N4O8P2S/c1-8(11(27)3-4-23-26(21,22)24-25(18,19)20)16(7-17)6-10-5-14-9(2)15-12(10)13/h5,7,27H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)/b11-8- |
InChIKey | InChI | 1.03 | ODQNREFTECDKDB-FLIBITNWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CN(C=O)C(/C)=C(\S)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1 |
SMILES | CACTVS | 3.385 | Cc1ncc(CN(C=O)C(C)=C(S)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ncc(c(n1)N)CN(C=O)/C(=C(/CCOP(=O)(O)OP(=O)(O)O)\S)/C |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ncc(c(n1)N)CN(C=O)C(=C(CCOP(=O)(O)OP(=O)(O)O)S)C |