m7G(5')pppm6Am (CHEM042301)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:57:55 UTC
Update Date2016-11-09 01:22:39 UTC
Accession NumberCHEM042301
Identification
Common Namem7G(5')pppm6Am
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
9-(3,4-Dihydroxy-5-{[({[hydroxy({3-hydroxy-4-methoxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}methoxy)phosphoryl phosphonato]oxy}phosphinato)oxy]methyl}oxolan-2-yl)-2-imino-7-methyl-3,9-dihydro-2H-purin-7-ium-6-olic acidGenerator
Chemical FormulaC23H31N10O17P3
Average Molecular Mass812.476 g/mol
Monoisotopic Mass812.109 g/mol
CAS Registry NumberNot Available
IUPAC Name2-amino-9-[3,4-dihydroxy-5-({[({[({3-hydroxy-4-methoxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}methyl phosphonato)oxy]phosphinato}oxy)phosphinato]oxy}methyl)oxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium
Traditional Name2-amino-9-{3,4-dihydroxy-5-[({[({3-hydroxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl}methyl phosphonato)oxyphosphinato]oxyphosphinato}oxy)methyl]oxolan-2-yl}-7-methyl-6-oxo-1H-purin-7-ium
SMILESCNC1=C2N=CN(C3OC(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC4OC(C(O)C4O)N4C=[N+](C)C5=C4N=C(N)NC5=O)C(O)C3OC)C2=NC=N1
InChI IdentifierInChI=1S/C23H33N10O17P3/c1-25-17-11-18(27-6-26-17)32(7-28-11)22-16(44-3)14(35)10(48-22)5-46-52(40,41)50-53(42,43)49-51(38,39)45-4-9-13(34)15(36)21(47-9)33-8-31(2)12-19(33)29-23(24)30-20(12)37/h6-10,13-16,21-22,34-36H,4-5H2,1-3H3,(H6-,24,25,26,27,29,30,37,38,39,40,41,42,43)/p-2
InChI KeyJKXBDMASZFWFPA-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
Class(5'->5')-dinucleotides
Sub ClassNot Available
Direct Parent(5'->5')-dinucleotides
Alternative Parents
Substituents
  • (5'->5')-dinucleotide
  • Purine ribonucleoside triphosphate
  • Purine nucleotide sugar
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-alkylaminopurine
  • 6-aminopurine
  • Monosaccharide phosphate
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Secondary aliphatic/aromatic amine
  • Aminopyrimidine
  • Imidolactam
  • Pyrimidine
  • Alkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Tetrahydrofuran
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Secondary alcohol
  • Dialkyl ether
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Secondary amine
  • Alcohol
  • Amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 Solubility4.93 g/LALOGPS
logP-0.99ALOGPS
logP-11ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)0.9ChemAxon
pKa (Strongest Basic)4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area377.61 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity168.73 m³·mol⁻¹ChemAxon
Polarizability70.63 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 IDHMDB0304411
FooDB IDFDB030986
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