XTH
Summary
| Name: | 1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE |
| Synonyms: | 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL THYMINE |
| Formula: | C11 H17 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 336.235 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,6R)-3-hydroxy-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC(=O)N(C=C1C)C2OC(C(O)CC2)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@H]2CC[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.341 | CC1=CN([CH]2CC[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2CC[C@@H]([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2CCC(C(O2)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H17N2O8P/c1-6-4-13(11(16)12-10(6)15)9-3-2-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,2-3,5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1 |
| InChIKey | InChI | 1.03 | DUSDVRPQFGBMGI-DJLDLDEBSA-N |
