64A
概要
| 表記: | {[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid |
| 組成式: | C13 H16 N2 O7 |
| 電荷: | 0 |
| 化学式量: | 312.275 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 | {[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid |
| OpenEye OEToolkits | 2.0.4 | 2-[(1~{S},3~{R})-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]cyclopentyl]oxypropanedioic 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 | C1(=O)C(C)=CN(C(N1)=O)C2CCC(OC(C(=O)O)C(=O)O)C2 |
| InChI | InChI | 1.03 | InChI=1S/C13H16N2O7/c1-6-5-15(13(21)14-10(6)16)7-2-3-8(4-7)22-9(11(17)18)12(19)20/h5,7-9H,2-4H2,1H3,(H,17,18)(H,19,20)(H,14,16,21)/t7-,8+/m1/s1 |
| InChIKey | InChI | 1.03 | LBUPGXBDONMGHG-SFYZADRCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CN([C@@H]2CC[C@@H](C2)OC(C(O)=O)C(O)=O)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC1=CN([CH]2CC[CH](C2)OC(C(O)=O)C(O)=O)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC1=CN(C(=O)NC1=O)[C@@H]2CC[C@@H](C2)OC(C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC1=CN(C(=O)NC1=O)C2CCC(C2)OC(C(=O)O)C(=O)O |
