1CE
概要
| 表記: | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one |
| 組成式: | C12 H12 N6 O S |
| 電荷: | 0 |
| 化学式量: | 288.328 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one |
| OpenEye OEToolkits | 1.5.0 | 3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[3,2-e]pyrimidin-4-one |
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 | 10.04 | O=C1c3c4c(sc3N=CN1Cc2nnnn2)CCCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | O=C1N(Cc2[nH]nnn2)C=Nc3sc4CCCCc4c13 |
| SMILES | CACTVS | 3.341 | O=C1N(Cc2[nH]nnn2)C=Nc3sc4CCCCc4c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1 |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1 |
| InChI | InChI | 1.03 | InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17) |
| InChIKey | InChI | 1.03 | QSBQXAOOVSQABJ-UHFFFAOYSA-N |
