GMI
Summary
| Name: | [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl]ethoxy-oxidanyl-phosphoryl]methylphosphonic acid |
| Formula: | C13 H21 N4 O6 P2 S |
| Formal charge: | 1 |
| Formula weight: | 423.342 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonomethyl)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium |
| OpenEye OEToolkits | 2.0.7 | [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)CP(=O)(O)OCCc1sc[n+](Cc2cnc(C)nc2N)c1C |
| InChI | InChI | 1.03 | InChI=1S/C13H20N4O6P2S/c1-9-12(3-4-23-25(21,22)8-24(18,19)20)26-7-17(9)6-11-5-15-10(2)16-13(11)14/h5,7H,3-4,6,8H2,1-2H3,(H4-,14,15,16,18,19,20,21,22)/p+1 |
| InChIKey | InChI | 1.03 | NSFCGDWNWBEOER-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(C[n+]2csc(CCO[P](O)(=O)C[P](O)(O)=O)c2C)c(N)n1 |
| SMILES | CACTVS | 3.385 | Cc1ncc(C[n+]2csc(CCO[P](O)(=O)C[P](O)(O)=O)c2C)c(N)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(CP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(CP(=O)(O)O)O |
