77E
Summary
| Name: | (4R)-4-amino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hexanoic acid |
| Formula: | C13 H21 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 348.289 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-4-amino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hexanoic acid |
| OpenEye OEToolkits | 2.0.6 | (4~{R})-4-azanyl-6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(O)(=O)OCc1cnc(c(c1CCC(N)CCC(O)=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C13H21N2O7P/c1-8-13(18)11(4-2-10(14)3-5-12(16)17)9(6-15-8)7-22-23(19,20)21/h6,10,18H,2-5,7,14H2,1H3,(H,16,17)(H2,19,20,21)/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | CFDRNBOOPNTUHH-SNVBAGLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CC[C@@H](N)CCC(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CC[CH](N)CCC(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CC[C@H](CCC(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CCC(CCC(=O)O)N)O |
