W4Y
概要
| 表記: | 1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
| 組成式: | C11 H15 N3 O2 S |
| 電荷: | 0 |
| 化学式量: | 253.321 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-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
| OpenEye OEToolkits | 2.0.7 | 1-(2-propan-2-yloxyethyl)-2-sulfanylidene-5~{H}-pyrrolo[3,2-d]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 | 12.01 | C1(=O)NC(N(CCOC(C)C)c2ccnc12)=S |
| InChI | InChI | 1.03 | InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17) |
| InChIKey | InChI | 1.03 | FVJCUZCRPIMVLB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)OCCN1C(=S)NC(=O)c2[nH]ccc12 |
| SMILES | CACTVS | 3.385 | CC(C)OCCN1C(=S)NC(=O)c2[nH]ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)OCCN1c2cc[nH]c2C(=O)NC1=S |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)OCCN1c2cc[nH]c2C(=O)NC1=S |
