Showing metabocard for atraton (BMDB0063603)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-10-03 16:32:39 UTC
Update Date2020-06-04 20:47:23 UTC
BMDB IDBMDB0063603
Secondary Accession Numbers
  • BMDB63603
Metabolite Identification
Common Nameatraton
Descriptionatraton belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups. Based on a literature review a significant number of articles have been published on atraton.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methoxy-4-ethylamino-6-isopropylamino-S-triazineChEBI
2-Methoxy-4-isopropylamino-6-ethylamino-S-triazineChEBI
AtratoneMeSH
N-Ethyl-6-methoxy-n'-(1-methylethyl)-1,3,5-triazine-2,4-diamineMeSH
NEMMTD CPDMeSH
Chemical FormulaC9H17N5O
Average Molecular Weight211.2642
Monoisotopic Molecular Weight211.143310191
IUPAC NameN-[4-(ethylimino)-6-methoxy-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]propan-2-amine
Traditional NameN-[4-(ethylimino)-6-methoxy-1,3-dihydro-1,3,5-triazin-2-ylidene]propan-2-amine
CAS Registry Number1610-17-9
SMILES
CCN=C1NC(NC(OC)=N1)=NC(C)C
InChI Identifier
InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
InChI KeyPXWUKZGIHQRDHL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassAminotriazines
Direct Parent1,3,5-triazine-2,4-diamines
Alternative Parents
Substituents
  • 2,4-diamine-s-triazine
  • 2-methoxy-1,3,5-triazine
  • Alkoxy-s-triazine
  • Alkyl aryl ether
  • Secondary aliphatic/aromatic amine
  • N-aliphatic s-triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Ether
  • Secondary amine
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.69ALOGPS
logP0.74ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-0.97ChemAxon
pKa (Strongest Basic)18.15ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.82 m³·mol⁻¹ChemAxon
Polarizability23.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kg-5900000000-216b7e78c1aba68ff5f4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0ldi-9200000000-9db63dbbba7bd43e0f55View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0uxr-9500000000-ee9595d02129d1fd5330View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-00di-6900000000-77cc1a8317da7485c8c5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-00di-1930000000-0c5b9b4d356186635508View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-03di-0090000000-3ddcb54164a37b28b77fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03di-0290000000-63af51ef1c93d0b81775View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0gb9-9600000000-b761f36a2db4422e189cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0g4i-6900000000-0caca22f3b93fa758ce1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-00di-0900000000-f918fcff5d56ed586c89View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-00di-0900000000-77603558036562b2be8fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-00di-2910000000-1103e74f7d75bf7a75b5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-00di-2910000000-89ab7a0c89a7bf4dc4f7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-03k9-0790000000-b60588501817acfc3b88View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-03k9-0890000000-bc11463e2d3fd929ef94View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-03di-0090000000-02d508284bce569095a6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03di-0090000000-d133f146ab526bcf22deView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03di-0090000000-d21c58c4d4136d906d1eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0g6r-6900000000-66c7b9b6c71b6bbc164eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0gb9-9600000000-63c41836bf1d60e3d06bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0ldi-9200000000-c7d621ee01645d3ec4a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ik9-2930000000-54871d12865e265a81bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5c-9510000000-efa0eb53dadbaddfa137View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-ab14bdb254528c10fd51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-d56890c8d2173c112a20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9110000000-1c61534d1df00f7da2efView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14620
KEGG Compound IDC19098
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID82220
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available