XAE
Summary
| Name: | 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE |
| Formula: | C14 H16 N5 O6 P |
| Formal charge: | 0 |
| Formula weight: | 381.281 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-5-(8-aminopyrimido[5,6-f]benzimidazol-3-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC4OC(n3cnc2cc1c(ncnc1cc23)N)CC4O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2cc3n(cnc3cc12)[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4 |
| SMILES | CACTVS | 3.341 | Nc1ncnc2cc3n(cnc3cc12)[CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c2c(cc3c1ncn3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)ncnc2N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c2c(cc3c1ncn3C4CC(C(O4)COP(=O)(O)O)O)ncnc2N |
| InChI | InChI | 1.03 | InChI=1S/C14H16N5O6P/c15-14-7-1-9-10(2-8(7)16-5-17-14)19(6-18-9)13-3-11(20)12(25-13)4-24-26(21,22)23/h1-2,5-6,11-13,20H,3-4H2,(H2,15,16,17)(H2,21,22,23)/t11-,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | UFFSWZZTZZDDDX-YNEHKIRRSA-N |
