JTO
Summary
| Name: | [2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenoxy]methylphosphonic acid |
| Formula: | C13 H12 N3 O5 P S |
| Formal charge: | 0 |
| Formula weight: | 353.29 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenoxy]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H12N3O5PS/c17-13-12-11(15-6-16-13)10(5-14-12)23-9-4-2-1-3-8(9)21-7-22(18,19)20/h1-6,14H,7H2,(H,15,16,17)(H2,18,19,20) |
| InChIKey | InChI | 1.06 | VOAJLIGXNWIOPN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)COc1ccccc1Sc2c[nH]c3C(=O)NC=Nc23 |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)COc1ccccc1Sc2c[nH]c3C(=O)NC=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)OCP(=O)(O)O)Sc2c[nH]c3c2N=CNC3=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)OCP(=O)(O)O)Sc2c[nH]c3c2N=CNC3=O |
