HXB
Summary
| Name: | 4'-methylthymidine 5'-(tetrahydrogen triphosphate) |
| Formula: | C11 H19 N2 O14 P3 |
| Formal charge: | 0 |
| Formula weight: | 496.195 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4'-methylthymidine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 1.7.0 | [hydroxy-[[(2R,3S,5R)-3-hydroxy-2-methyl-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1)C)CC2O)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=CN([C@H]2C[C@H](O)[C@@](C)(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.370 | CC1=CN([CH]2C[CH](O)[C](C)(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@@](O2)(C)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)(C)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H19N2O14P3/c1-6-4-13(10(16)12-9(6)15)8-3-7(14)11(2,25-8)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h4,7-8,14H,3,5H2,1-2H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t7-,8+,11+/m0/s1 |
| InChIKey | InChI | 1.03 | IUVOCYKHODEDJI-VAOFZXAKSA-N |
