| PDB CCD ID: | PYI |
| Number of entries in FURNA: | 2 |
| Chemical formula: | C14 H21 N4 O7 P2 |
| InChI: | InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1 |
| InChIKey: | ZHKSTKOYQKNDSJ-UHFFFAOYSA-O |
| SMILES: | Cc1ncc(C[n+]2cccc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1; Cc1ncc(C[n+]2cccc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1; Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O; O=P(O)(O)OP(=O)(O)OCCc1ccc[n+](c1C)Cc2cnc(nc2N)C; Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)OP(=O)(O)O |
| Name: | 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM; PYRITHIAMIN PYROPHOSPHATE |
| DrugBank: | DB04768 |
| ZINC: | ZINC000012504503 |
Reference: