XTY
Summary
| Name: | (1R)-1,4-ANHYDRO-2-DEOXY-1-(6-METHYL-2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLIN-8-YL)-5-O-PHOSPHONO-D-ERYTHRO-PENTITOL |
| Formula: | C14 H17 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 372.267 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R)-1,4-anhydro-2-deoxy-1-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-8-yl)-5-O-phosphono-D-erythro-pentitol |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-3-hydroxy-5-(6-methyl-2,4-dioxo-1H-quinazolin-8-yl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(OCC3OC(c2cc(cc1C(=O)NC(=O)Nc12)C)CC3O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3NC(=O)NC(=O)c3c1 |
| SMILES | CACTVS | 3.341 | Cc1cc([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)c3NC(=O)NC(=O)c3c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc(c2c(c1)C(=O)NC(=O)N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc(c2c(c1)C(=O)NC(=O)N2)C3CC(C(O3)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H17N2O8P/c1-6-2-7(12-8(3-6)13(18)16-14(19)15-12)10-4-9(17)11(24-10)5-23-25(20,21)22/h2-3,9-11,17H,4-5H2,1H3,(H2,20,21,22)(H2,15,16,18,19)/t9-,10+,11+/m0/s1 |
| InChIKey | InChI | 1.03 | UTPMMFNXXUKJDB-HBNTYKKESA-N |
