MFT
Summary
| Name: | 3-methylthymidine 5'-(dihydrogen phosphate) |
| Formula: | C11 H17 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 336.235 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-methylthymidine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.0 | [(2R,3S,5R)-5-(3,5-dimethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC2OC(N1C(=O)N(C(=O)C(=C1)C)C)CC2O |
| SMILES_CANONICAL | CACTVS | 3.370 | CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.370 | CN1C(=O)N(C=C(C)C1=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=CN(C(=O)N(C1=O)C)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=CN(C(=O)N(C1=O)C)C2CC(C(O2)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H17N2O8P/c1-6-4-13(11(16)12(2)10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,3,5H2,1-2H3,(H2,17,18,19)/t7-,8+,9+/m0/s1 |
| InChIKey | InChI | 1.03 | NTZJWSXYZFTRBM-DJLDLDEBSA-N |
