6-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}pyridine-2-carboximidic acid
AlkaPlorer ID: AK036816
Synonym: None
IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Structure
SMILES: NC(=O)C1=CC=CC([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=N1
InChI: InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1
InChIKey: LFERELMXERXKKQ-KMXXXSRASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trigonella foenum-graecum | Trigonella | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 663.4300000000003
TPSA？: 327.27
MolLogP？: -2.3658999999999977
Number of H-Donors: 8
Number of H-Acceptors: 18
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bos taurus | Glutamate dehydrogenase | Ki | 50000.0 | nM | 10.1021/jm00029a011 |
| Homo sapiens | Alcohol dehydrogenase alpha chain | Ki | 21000.0 | nM | 10.1021/jm00029a011 |