A1BBF
Summary
| Name: | [(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate |
| Formula: | C12 H19 N2 O6 P |
| Formal charge: | 0 |
| Formula weight: | 318.263 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 2.0.7 | [(3~{R},4~{R})-1-[[5-(hydroxymethyl)pyridin-3-yl]methyl]-4-oxidanyl-pyrrolidin-3-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OCC1CN(Cc2cncc(CO)c2)CC1O |
| InChI | InChI | 1.06 | InChI=1S/C12H19N2O6P/c15-7-10-1-9(2-13-3-10)4-14-5-11(12(16)6-14)8-20-21(17,18)19/h1-3,11-12,15-16H,4-8H2,(H2,17,18,19)/t11-,12+/m1/s1 |
| InChIKey | InChI | 1.06 | SZNYLPNTDKRZQR-NEPJUHHUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCc1cncc(CN2C[C@H](O)[C@@H](CO[P](O)(O)=O)C2)c1 |
| SMILES | CACTVS | 3.385 | OCc1cncc(CN2C[CH](O)[CH](CO[P](O)(O)=O)C2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cncc1CO)CN2C[C@@H]([C@H](C2)O)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cncc1CO)CN2CC(C(C2)O)COP(=O)(O)O |
