JU9
Summary
| Name: | [(~{E})-2-[4-methoxy-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid |
| Formula: | C15 H14 N3 O5 P S |
| Formal charge: | 0 |
| Formula weight: | 379.328 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(~{E})-2-[4-methoxy-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/C15H14N3O5PS/c1-23-10-3-2-9(4-5-24(20,21)22)11(6-10)25-12-7-16-14-13(12)17-8-18-15(14)19/h2-8,16H,1H3,(H,17,18,19)(H2,20,21,22)/b5-4+ |
| InChIKey | InChI | 1.06 | KJWNOOLCCNIVMI-SNAWJCMRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(/C=C/[P](O)(O)=O)c(Sc2c[nH]c3C(=O)NC=Nc23)c1 |
| SMILES | CACTVS | 3.385 | COc1ccc(C=C[P](O)(O)=O)c(Sc2c[nH]c3C(=O)NC=Nc23)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(c(c1)Sc2c[nH]c3c2N=CNC3=O)/C=C/P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(c(c1)Sc2c[nH]c3c2N=CNC3=O)C=CP(=O)(O)O |
