I51
Summary
| Name: | 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione |
| Formula: | C9 H12 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 212.203 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.7.6 | 6-[2-(hydroxymethyl)-3-oxidanyl-prop-1-enyl]-5-methyl-1H-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(\C=C(/CO)CO)=C(C(=O)N1)C |
| InChI | InChI | 1.03 | InChI=1S/C9H12N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h2,12-13H,3-4H2,1H3,(H2,10,11,14,15) |
| InChIKey | InChI | 1.03 | IYYCMOUEXPXAQM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=C(NC(=O)NC1=O)C=C(CO)CO |
| SMILES | CACTVS | 3.370 | CC1=C(NC(=O)NC1=O)C=C(CO)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=C(NC(=O)NC1=O)C=C(CO)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C(NC(=O)NC1=O)C=C(CO)CO |
