9YM
Summary
| Name: | [4-({[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]amino}methyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate |
| Formula: | C14 H24 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 393.329 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [4-({[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]amino}methyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 2.0.6 | [4-[[[(1~{R},2~{S},3~{S},4~{R},5~{S})-5-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]amino]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(O)(=O)OCc1cnc(c(c1CNC2C(C(C(O)C(N)C2)O)O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H24N3O8P/c1-6-11(18)8(7(3-16-6)5-25-26(22,23)24)4-17-10-2-9(15)12(19)14(21)13(10)20/h3,9-10,12-14,17-21H,2,4-5,15H2,1H3,(H2,22,23,24)/t9-,10+,12+,13-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | QHLVFXGQUJCQEL-MYALOSSISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2C[C@H](N)[C@@H](O)[C@H](O)[C@H]2O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2C[CH](N)[CH](O)[CH](O)[CH]2O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2O)O)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CC(C(C(C2O)O)O)N)O |
