I43
Summary
| Name: | 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimethylpyrimidin-2(1H)-one |
| Formula: | C11 H16 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 240.256 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-4-methoxy-1,5-dimethylpyrimidin-2(1H)-one |
| OpenEye OEToolkits | 1.7.6 | 6-[2-(hydroxymethyl)-3-oxidanyl-prop-1-enyl]-4-methoxy-1,5-dimethyl-pyrimidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N=C(OC)C(=C(/C=C(/CO)CO)N1C)C |
| InChI | InChI | 1.03 | InChI=1S/C11H16N2O4/c1-7-9(4-8(5-14)6-15)13(2)11(16)12-10(7)17-3/h4,14-15H,5-6H2,1-3H3 |
| InChIKey | InChI | 1.03 | TVEZWTMUGAPERI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC1=NC(=O)N(C)C(=C1C)C=C(CO)CO |
| SMILES | CACTVS | 3.370 | COC1=NC(=O)N(C)C(=C1C)C=C(CO)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=C(N(C(=O)N=C1OC)C)C=C(CO)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C(N(C(=O)N=C1OC)C)C=C(CO)CO |
