m7G(5')pppAm (CHEM042300)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:57:54 UTC
Update Date2016-11-09 01:22:39 UTC
Accession NumberCHEM042300
Identification
Common Namem7G(5')pppAm
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
9-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]phosphinato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2-imino-7-methyl-3,9-dihydro-2H-purin-7-ium-6-olic acidGenerator
Chemical FormulaC22H29N10O17P3
Average Molecular Mass798.449 g/mol
Monoisotopic Mass798.094 g/mol
CAS Registry NumberNot Available
IUPAC Name2-amino-9-(5-{[({[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}phosphinato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium
Traditional Name2-amino-9-[5-({[({[5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxyphosphinato]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-1H-purin-7-ium
SMILESCOC1C(O)C(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=[N+](C)C3=C2N=C(N)NC3=O)OC1N1C=NC2=C1N=CN=C2N
InChI IdentifierInChI=1S/C22H31N10O17P3/c1-30-7-32(18-11(30)19(36)29-22(24)28-18)20-14(35)12(33)8(46-20)3-44-50(37,38)48-52(41,42)49-51(39,40)45-4-9-13(34)15(43-2)21(47-9)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33-35H,3-4H2,1-2H3,(H7-,23,24,25,26,28,29,36,37,38,39,40,41,42)/p-2
InChI KeyUFVBPMPLSKDIFV-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentAcyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Imidolactam
  • Fatty amide
  • Alkyl phosphate
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • 1,3-dicarbonyl compound
  • Pyrimidine
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Methyl ester
  • Carbothioic s-ester
  • Secondary alcohol
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Sulfenyl compound
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Azacycle
  • Organic oxide
  • Primary amine
  • Alcohol
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organosulfur compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.88 g/LALOGPS
logP-1.4ALOGPS
logP-11ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.9ChemAxon
pKa (Strongest Basic)5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area391.6 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity163.24 m³·mol⁻¹ChemAxon
Polarizability67.14 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304410
FooDB IDFDB030985
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available