TC1
Summary
| Name: | 3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3-DIAZA-PHENOTHIAZINE |
| Formula: | C15 H16 N3 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 413.342 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-pyrimido[5,4-b][1,4]benzothiazin-2(10H)-one |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-3-hydroxy-5-(2-oxo-10H-pyrimido[5,4-b][1,4]benzothiazin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC4OC(N2C(=O)N=C1Nc3c(SC1=C2)cccc3)CC4O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3Sc4ccccc4NC3=NC2=O |
| SMILES | CACTVS | 3.341 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C3Sc4ccccc4NC3=NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)NC3=NC(=O)N(C=C3S2)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)NC3=NC(=O)N(C=C3S2)C4CC(C(O4)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H16N3O7PS/c19-9-5-13(25-10(9)7-24-26(21,22)23)18-6-12-14(17-15(18)20)16-8-3-1-2-4-11(8)27-12/h1-4,6,9-10,13,19H,5,7H2,(H,16,17,20)(H2,21,22,23)/t9-,10+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | JXJOUUOATWCAOY-OPQQBVKSSA-N |
