TMC
Summary
| Name: | 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE |
| Synonyms: | (N)-METHANOCARBA-THYMIDINE |
| Formula: | C12 H16 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 252.266 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hex-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.5.0 | 1-[(1R,2S,4S,5S)-2-hydroxy-1-(hydroxymethyl)-4-bicyclo[3.1.0]hexanyl]-5-methyl-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C(=CN(C(=O)N1)C3C2C(CO)(C2)C(O)C3)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)C(=O)NC1=O |
| SMILES | CACTVS | 3.341 | CC1=CN([CH]2C[CH](O)[C]3(CO)C[CH]23)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2CC(C3(C2C3)CO)O |
| InChI | InChI | 1.03 | InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1 |
| InChIKey | InChI | 1.03 | NOWRLNPOENZFHP-ARHDFHRDSA-N |
