0BT
概要
表記: | 1-{2-deoxy-3,5-O-[(4-iodophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione |
組成式: | C17 H18 I N2 O8 P |
電荷: | 0 |
化学式量: | 536.212 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 | 1-{2-deoxy-3,5-O-[(4-iodophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione |
OpenEye OEToolkits | 1.7.6 | [(2R,4aR,6R,7aR)-2-(4-iodophenyl)-6-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid |
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 | O=C1C(=CN(C(=O)N1)C4OC2C(OC(OC2)(c3ccc(I)cc3)P(=O)(O)O)C4)C |
InChI | InChI | 1.03 | InChI=1S/C17H18IN2O8P/c1-9-7-20(16(22)19-15(9)21)14-6-12-13(27-14)8-26-17(28-12,29(23,24)25)10-2-4-11(18)5-3-10/h2-5,7,12-14H,6,8H2,1H3,(H,19,21,22)(H2,23,24,25)/t12-,13-,14-,17-/m1/s1 |
InChIKey | InChI | 1.03 | CXQVVVNMWAGPGY-VMUDFCTBSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC1=CN([C@H]2C[C@H]3O[C@](OC[C@H]3O2)(c4ccc(I)cc4)[P](O)(O)=O)C(=O)NC1=O |
SMILES | CACTVS | 3.370 | CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccc(I)cc4)[P](O)(O)=O)C(=O)NC1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)CO[C@@](O3)(c4ccc(cc4)I)P(=O)(O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2CC3C(O2)COC(O3)(c4ccc(cc4)I)P(=O)(O)O |