Metabolite (S)-M1
- Name
- (S)-M1
- Description
- Not Available
- Structure
Structure for (S)-M1
- Synonyms
- Not Available
- UNII
- R99EE080JS
- CAS number
- Not Available
- Weight
- Average: 280.328
Monoisotopic: 280.15354052 - Chemical Formula
- C13H20N4O3
- InChI Key
- NSMXQKNUPPXBRG-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3
- IUPAC Name
- 1-(5-hydroxyhexyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
- SMILES
- CC(O)CCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O
- Reactions
- External Links
- Human Metabolome Database
- HMDB0014944
- KEGG Compound
- C07424
- ChemSpider
- 52074
- BindingDB
- 10850
- ChEBI
- 143565
- ChEMBL
- CHEMBL1514176
- ZINC
- ZINC000001530776
- PharmGKB
- PA450864
- PDBe Ligand
- PNX
- Predicted Properties
Property Value Source logP 0.2 Chemaxon pKa (Strongest Acidic) 17.68 Chemaxon pKa (Strongest Basic) -1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 78.67 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 74.65 m3·mol-1 Chemaxon Polarizability 30.1 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon