RCA
Summary
| Name: | 6-{[4-(HYDROXYMETHYL)-5-METHYL-2,6-DIOXOHEXAHYDROPYRIMIDIN-5-YL]METHYL}-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE |
| Synonyms: | HYDROXYMETHYL-HYDROTHYMYL-THYMINE 5-[THYMIN-6-YL]METHYL-6-HYDRO-6-HYDROXYMETHYL-THYMINE |
| Formula: | C12 H16 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 296.279 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 6-{[(4R,5R)-4-(hydroxymethyl)-5-methyl-2,6-dioxohexahydropyrimidin-5-yl]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.5.0 | 6-[[(4R,5R)-4-(hydroxymethyl)-5-methyl-2,6-dioxo-1,3-diazinan-5-yl]methyl]-5-methyl-1H-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC(CO)C(C(=O)N1)(C)CC2=C(C(=O)NC(=O)N2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=C(C[C@]2(C)[C@H](CO)NC(=O)NC2=O)NC(=O)NC1=O |
| SMILES | CACTVS | 3.341 | CC1=C(C[C]2(C)[CH](CO)NC(=O)NC2=O)NC(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C(NC(=O)NC1=O)C[C@@]2([C@@H](NC(=O)NC2=O)CO)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=C(NC(=O)NC1=O)CC2(C(NC(=O)NC2=O)CO)C |
| InChI | InChI | 1.03 | InChI=1S/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | KBBKHMIEEMSXSM-JVXZTZIISA-N |
