Showing metabocard for ADP-Ribosyl-L-arginine (BMDB0001260)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:43:12 UTC
Update Date2020-04-22 15:07:20 UTC
BMDB IDBMDB0001260
Secondary Accession Numbers
  • BMDB01260
Metabolite Identification
Common NameADP-Ribosyl-L-arginine
DescriptionADP-Ribosyl-L-arginine belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Based on a literature review very few articles have been published on ADP-Ribosyl-L-arginine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N(Omega)-(ADP-D-ribosyl)-arginineHMDB
N(Omega)-(ADP-D-ribosyl)-L-arginineHMDB
N(Omega)-(ADP-delta-ribosyl)-arginineHMDB
N(Omega)-(ADP-delta-ribosyl)-L-arginineHMDB
N(W)-(ADP-D-Ribosyl)-arginineHMDB
N(W)-(ADP-D-Ribosyl)-L-arginineHMDB
N(W)-(ADP-delta-Ribosyl)-arginineHMDB
N(W)-(ADP-delta-Ribosyl)-L-arginineHMDB
N2-(ADP-D-Ribosyl)-L-arginineHMDB
N2-(ADP-delta-Ribosyl)-L-arginineHMDB
2-Amino-5-(n'-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}carbamimidamido)pentanoateGenerator, HMDB
Chemical FormulaC21H35N9O15P2
Average Molecular Weight715.5014
Monoisotopic Molecular Weight715.172784519
IUPAC Name2-amino-5-[(E)-[amino({5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}amino)methylidene]amino]pentanoic acid
Traditional Name2-amino-5-[(E)-{amino[(5-{[({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl)amino]methylidene}amino]pentanoic acid
CAS Registry Number103960-56-1
SMILES
NC(CCC\N=C(/N)NC1OC(COP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C(N)N=CN=C23)C(O)C1O)C(O)=O
InChI Identifier
InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)
InChI KeyIWVSYNGKNZFSSA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine nucleotide sugars
Direct ParentPurine nucleotide sugars
Alternative Parents
Substituents
  • Purine nucleotide sugar
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Imidolactam
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Alkyl phosphate
  • Phosphoric acid ester
  • Pyrimidine
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Secondary alcohol
  • Amino acid
  • Guanidine
  • Organoheterocyclic compound
  • Carboximidamide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Azacycle
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary amine
  • Carbonyl group
  • Alcohol
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.9ALOGPS
logP-9.4ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.63ChemAxon
pKa (Strongest Basic)10.77ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area385.02 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity151.27 m³·mol⁻¹ChemAxon
Polarizability65.02 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0001260
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022517
KNApSAcK IDNot Available
Chemspider ID479
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6115
PubChem Compound493
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available