JSI
Summary
| Name: | [(~{E})-2-[5-bromanyl-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid |
| Formula: | C14 H11 Br N3 O4 P S |
| Formal charge: | 0 |
| Formula weight: | 428.198 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(~{E})-2-[5-bromanyl-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H11BrN3O4PS/c15-9-1-2-10(8(5-9)3-4-23(20,21)22)24-11-6-16-13-12(11)17-7-18-14(13)19/h1-7,16H,(H,17,18,19)(H2,20,21,22)/b4-3+ |
| InChIKey | InChI | 1.06 | MGDUXLLRMUSBMA-ONEGZZNKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)\C=C\c1cc(Br)ccc1Sc2c[nH]c3C(=O)NC=Nc23 |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)C=Cc1cc(Br)ccc1Sc2c[nH]c3C(=O)NC=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Br)/C=C/P(=O)(O)O)Sc2c[nH]c3c2N=CNC3=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Br)C=CP(=O)(O)O)Sc2c[nH]c3c2N=CNC3=O |
