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Showing Compound 1-Methylguanine (FDB014518)

Record Information
Version1.0
Creation date2010-04-08 22:11:19 UTC
Update date2019-11-26 03:10:15 UTC
Primary IDFDB014518
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Methylguanine
DescriptionPresent in Chinese cabbage (Brassica chinensis), and other plants 1-Methylguanine is a naturally occurring modified purine derived from tRNA, found in elevated levels in the serum and urine of cancer patients. (PMID: 2413515); Increase of 1-methylguanine in the urine of colorectal tumor bearing patients, has been justified either by a more rapid turnover of nucleic acids in tumor tissue or by an increase in the extent of their methylation. (PMID: 9069642)
CAS Number938-85-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-methyl-(8CI)-guaninebiospider
1-methyl-guaninebiospider
2-amino-1-methyl-1,9-dihydro-6H-purin-6-onebiospider
2-Amino-1,7-dihydro-1-methyl-6H-purin-6-onebiospider
2-Amino-1,7-dihydro-1-methyl-6H-purin-6-one, 9CIdb_source
2-Amino-6-hydroxy-1-methylpurinebiospider
6H-Purin-6-one, 2-amino-1,7-dihydro-1-methyl-biospider
6H-Purin-6-one, 2-amino-1,7-dihydro-1-methyl- (9CI)biospider
Guanine, 1-methyl-biospider
Guanine, 1-methyl- (8CI)biospider
N1-Methylguaninebiospider
rRNA containing N1-methylguaninebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.16 g/LALOGPS
logP-0.85ALOGPS
logP-0.01ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)13.14ChemAxon
pKa (Strongest Basic)3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area84.87 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.98 m³·mol⁻¹ChemAxon
Polarizability15.39 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H14N10O2
IUPAC namebis(2-imino-1-methyl-2,3,6,9-tetrahydro-1H-purin-6-one)
InChI IdentifierInChI=1S/2C6H7N5O/c2*1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2*2H,1H3,(H2,7,10)(H,8,9)
InChI KeyXIUGXLYVSVNLRR-UHFFFAOYSA-N
Isomeric SMILESCN1C(N)=NC2=C(NC=N2)C1=O.CN1C(N)=NC2=C(N=CN2)C1=O
Average Molecular Weight330.3054
Monoisotopic Molecular Weight330.130119742
Classification
Description Belongs to the class of organic compounds known as 6-oxopurines. These are purines that carry a C=O group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-oxopurines
Alternative Parents
Substituents
  • 6-oxopurine
  • Pyrimidone
  • Pyrimidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 43.64%; H 4.27%; N 42.40%; O 9.69%DFC
Melting PointMp 350°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider ID63498
ChEMBL IDCHEMBL2396855
KEGG Compound IDC04152
Pubchem Compound ID70315
Pubchem Substance IDNot Available
ChEBI ID21803
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03282
CRC / DFC (Dictionary of Food Compounds) IDJRN46-M:JRN46-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference