GMP-N-ε-(N-α-acetyl lysine methyl ester) 5'-phosphoramidate (CHEM042254)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:56:19 UTC
Update Date2016-11-09 01:22:38 UTC
Accession NumberCHEM042254
Identification
Common NameGMP-N-ε-(N-α-acetyl lysine methyl ester) 5'-phosphoramidate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-{6-[({[3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)amino]-1-methoxy-1-oxohexan-2-yl}ethanecarboximidic acidGenerator
GMP-N-Ε-(N-α-acetyl lysine methyl ester) 5'-phosphoramidic acidGenerator
Chemical FormulaC19H29N7O10P
Average Molecular Mass546.454 g/mol
Monoisotopic Mass546.172 g/mol
CAS Registry NumberNot Available
IUPAC Name{[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[(5-acetamido-6-methoxy-6-oxohexyl)amino]phosphinate
Traditional Name[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(5-acetamido-6-methoxy-6-oxohexyl)aminophosphinate
SMILESCOC(=O)C(CCCCNP([O-])(=O)OCC1OC(C(O)C1O)N1C=NC2=C1N=C(N)NC2=O)NC(C)=O
InChI IdentifierInChI=1S/C19H30N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H,23,27)(H2,22,32,33)(H3,20,24,25,30)/p-1
InChI KeyCFNHKQLBSCCNGG-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • N-acyl-alpha amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-oxopurine
  • Hypoxanthine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Phosphoric monoester monoamide
  • Fatty acid ester
  • Pyrimidone
  • Organic phosphoric acid derivative
  • N-substituted imidazole
  • Fatty acyl
  • Monosaccharide
  • Organic phosphoric acid amide
  • Phosphoric acid ester
  • Pyrimidine
  • Imidazole
  • Tetrahydrofuran
  • Methyl ester
  • Azole
  • Vinylogous amide
  • Acetamide
  • Heteroaromatic compound
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • 1,2-diol
  • Secondary alcohol
  • Lactam
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • Primary amine
  • Alcohol
  • Organic oxide
  • 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 Solubility2.22 g/LALOGPS
logP-1.1ALOGPS
logP-3.3ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.56ChemAxon
pKa (Strongest Basic)0.44ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area251.78 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity122.91 m³·mol⁻¹ChemAxon
Polarizability52.02 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w4j-0420390000-28ef42c9f19ec9e529edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0920110000-cb932dfd0a7605bdfb42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdi-9750000000-5a4379fae6c7200fc8dbSpectrum
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 IDHMDB0304375
FooDB IDFDB030897
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