TLC
Summary
| Name: | 2-O,3-ETHDIYL-ARABINOFURANOSYL-THYMINE-5'-MONOPHOSPHATE |
| Synonyms: | [3.3.0]BICYCLO-ARABINO-THYMINE-5'-PHOSPHATE |
| Formula: | C12 H17 N2 O9 P |
| Formal charge: | 0 |
| Formula weight: | 364.245 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(3aR,4R,6R,6aS)-3a-hydroxy-6-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)hexahydrofuro[3,4-b]furan-4-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(3aR,4R,6R,6aS)-3a-hydroxy-6-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3,4,6,6a-tetrahydro-2H-furo[4,3-b]furan-4-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C(=CN(C(=O)N1)C3OC(C2(O)CCOC23)COP(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@]3(O)CCO[C@H]23)C(=O)NC1=O |
| SMILES | CACTVS | 3.341 | CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[C]3(O)CCO[CH]23)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]3[C@@](CCO3)([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2C3C(CCO3)(C(O2)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H17N2O9P/c1-6-4-14(11(16)13-9(6)15)10-8-12(17,2-3-21-8)7(23-10)5-22-24(18,19)20/h4,7-8,10,17H,2-3,5H2,1H3,(H,13,15,16)(H2,18,19,20)/t7-,8-,10-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | GYCSZLSGLYHOGR-FWSPBBIJSA-N |
