33P
Summary
| Name: | {3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID |
| Formula: | C11 H20 N2 O9 P2 |
| Formal charge: | 0 |
| Formula weight: | 386.232 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-1-methylethyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [5-hydroxy-6-methyl-4-[[[(2R)-2-phosphonooxypropyl]amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCc1cnc(c(O)c1CNCC(OP(=O)(O)O)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](CNCc1c(O)c(C)ncc1CO[P](O)(O)=O)O[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](CNCc1c(O)c(C)ncc1CO[P](O)(O)=O)O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC[C@@H](C)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNCC(C)OP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1 |
| InChIKey | InChI | 1.03 | JMZWWHLIKAYMPJ-SSDOTTSWSA-N |
