Hmp_logo

Human Metabolome Database Version 3.5

HMDB has recently undergone some major changes, if you are experiencing problems please click here to provide us with feedback.

Showing metabocard for 7-Methylhypoxanthine (HMDB03162)

Record Information
Version 3.5
Creation Date 2006-05-22 09:12:37 -0600
Update Date 2013-06-10 17:21:40 -0600
HMDB ID HMDB03162
Secondary Accession Numbers None
Metabolite Identification
Common Name 7-Methylhypoxanthine
Description 7-Methylhypoxanthine is a methyl derivative of xanthine, found occasionally in human urine.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. 1, 7-Dihydro-7-methyl-6H-Purin-6-one
  2. 7-Methyl-6-hydroxypurine
  3. 7-Methyl-7H-purin-6-ol
  4. 7-Methyl-Hypoxanthine
Chemical Formula C6H6N4O
Average Molecular Weight 150.138
Monoisotopic Molecular Weight 150.054160834
IUPAC Name 7-methyl-6,7-dihydro-3H-purin-6-one
Traditional IUPAC Name 7-methylhypoxanthine
CAS Registry Number 1006-08-2
SMILES CN1C=NC2=C1C(=O)N=CN2
InChI Identifier InChI=1/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)
InChI Key CBQMKYHLDADRLN-UHFFFAOYNA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Lipids
Class Prenol Lipids
Sub Class Tetraterpenes
Other Descriptors
  • Aliphatic Homopolycyclic Compounds
Substituents
  • 1,2 Diol
  • Cyclohexene
  • Isoprene
  • Ketone
  • Secondary Alcohol
Direct Parent Xanthophylls
Ontology
Status Expected and Not Quantified
Origin Not Available
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 5.16 g/L ALOGPS
LogP -0.65 ALOGPS
LogP -0.14 ChemAxon
LogS -1.46 ALOGPS
pKa (strongest acidic) 8.17 ChemAxon
pKa (strongest basic) 2.13 ChemAxon
Hydrogen Acceptor Count 4 ChemAxon
Hydrogen Donor Count 1 ChemAxon
Polar Surface Area 59.28 A2 ChemAxon
Rotatable Bond Count 0 ChemAxon
Refractivity 40.51 ChemAxon
Polarizability 13.83 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB023117
KNApSAcK ID Not Available
Chemspider ID 59478 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB03162 Link_out
Metagene Link HMDB03162 Link_out
METLIN ID Not Available
PubChem Compound 66089 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available