VNP
Summary
| Name: | 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{[HYDROXY(PHOSPHONOAMINO)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-I UM |
| Synonyms: | THIAMIN-PNP [2-[3-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL]-4-METHYL-1-THIA-3-AZON IACYCLOPENTA-2,4-DIEN-5-YL]ETHOXY-HYDROXY-PHOSPHORYL]AMINOPHOSPHONIC ACID |
| Formula: | C12 H20 N5 O6 P2 S |
| Formal charge: | 1 |
| Formula weight: | 424.33 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| OpenEye OEToolkits | 1.5.0 | [[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl]amino]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)NP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)N[P](O)(O)=O)c2C)c(N)n1 |
| SMILES | CACTVS | 3.341 | Cc1ncc(C[n+]2csc(CCO[P](O)(=O)N[P](O)(O)=O)c2C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(NP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(NP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H19N5O6P2S/c1-8-11(3-4-23-25(21,22)16-24(18,19)20)26-7-17(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,16,18,19,20,21,22)/p+1 |
| InChIKey | InChI | 1.03 | LWNISHVQCROCTL-UHFFFAOYSA-O |
