Back to Compounds

Showing Compound N2-Succinoylarginine (FDB010731)

Record Information
Version1.0
Creation date2010-04-08 22:09:16 UTC
Update date2019-11-26 03:04:03 UTC
Primary IDFDB010731
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN2-Succinoylarginine
DescriptionConstituent of the shoots of pear trees Busulfan is an antineoplastic in the class of alkylating agents and is used to treat various forms of cancer. Alkylating agents are so named because of their ability to add alkyl groups to many electronegative groups under conditions present in cells. They stop tumor growth by cross-linking guanine bases in DNA double-helix strands - directly attacking DNA. This makes the strands unable to uncoil and separate. As this is necessary in DNA replication, the cells can no longer divide. In addition, these drugs add methyl or other alkyl groups onto molecules where they do not belong which in turn inhibits their correct utilization by base pairing and causes a miscoding of DNA. Alkylating agents are cell cycle-nonspecific. Alkylating agents work by three different mechanisms all of which achieve the same end result - disruption of DNA function and cell death. N2-Succinoylarginine is found in pomes.
CAS Number2478-02-6
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
BusulfanMeSH
BusulfexMeSH
GlyzophrolMeSH
BusulphanMeSH
MylecytanMeSH
N-Butane-1,3-di(methylsulfonate)MeSH
Busulfan wellcomeMeSH
MyelosanMeSH
MyleranMeSH
MyléranMeSH
Wellcome, busulfanMeSH
1, 4-DimethanesulfonoxybutaneHMDB
1, 4-DimethylsulfonoxybutaneHMDB
1,4-Bis(methanesulfonoxy)butaneHMDB
1,4-Bis(methanesulfonyloxy)butaneHMDB
1,4-Bis[methanesulfonoxy]butaneHMDB
1,4-Butanedi yl dimethanesulfonateHMDB
1,4-Butanediol dimethanesulfonateHMDB
1,4-Butanediol dimethanesulphonateHMDB
1,4-Butanediol dimethylsulfonateHMDB
1,4-Butanediol, dimethanesulfonateHMDB
1,4-Butanediol, dimethanesulphonateHMDB
1,4-Butanediyl dimethanesulfonateHMDB
1,4-Di(methylsulfonoxy)butaneHMDB
1,4-DimesyloxybutaneHMDB
1,4-Dimethane sulfonyl oxybutaneHMDB
1,4-DimethanesulfonoxybutaneHMDB
1,4-DimethanesulfonoxylbutaneHMDB
1,4-DimethanesulfonyloxybutaneHMDB
1,4-DimethanesulphonyloxybutaneHMDB
1,4-DimethylsulfonoxybutaneHMDB
1,4-DimethylsulfonyloxybutaneHMDB
4-((Methylsulfonyl)oxy)butyl methanesulfonateHMDB
4-Methylsulfonyloxybutyl methanesulfonateHMDB
BUsulfan (1,4-butanediol, dimethanesulfonATE)HMDB
Busulfan (JP15/usp/inn)HMDB
Busulfan glaxosmithkline brandHMDB
Busulfan orphan brandHMDB
Busulfan wellcome brandHMDB
BusulfanoHMDB
BusulfanumHMDB
BusulphaneHMDB
Butane-1,4-diyl dimethanesulfonateHMDB
ButanedioldimethanesulfonateHMDB
BuzulfanHMDB
CitosulfanHMDB
glaxo Wellcome brand OF busulfanHMDB
Glaxosmithkline brand OF busulfanHMDB
LeucosulfanHMDB
MablinHMDB
Methanesulfonic acid, tetram ethylene esterHMDB
Methanesulfonic acid, tetramethylene esterHMDB
MielevcinHMDB
MielosanHMDB
MielucinHMDB
MilecitanHMDB
MileranHMDB
MisulbanHMDB
MitostanHMDB
MyeleukonHMDB
MyeloleukonHMDB
MyelosanumHMDB
MylerlanHMDB
NSC-750SUlphabutinHMDB
Orphan brand OF busulfanHMDB
SulfabutinHMDB
SulphabutinHMDB
Tetramethylene bis(methanesulfonate)HMDB
Tetramethylene bis[methanesulfonate]HMDB
Tetramethylene dimethane sulfonateHMDB
Tetramethylenester kyseliny methansulfonoveHMDB
Wellcome brand OF busulfanHMDB
5-Carbamimidamido-2-[(3-carboxy-1-hydroxypropylidene)amino]pentanoateGenerator
4-methylsulfonyloxybutyl methanesulfonatebiospider
Alkylating agent: crosslinks guanine residuesbiospider
BUSULFAN (1,4-BUTANEDIOL, DIMETHANESULFONATE)biospider
Busulfan (JP15/USP/INN)biospider
Busulfan [inn:jan]biospider
butane-1,4-diyl dimethanesulfonatebiospider
Glaxo wellcome brand of busulfanbiospider
Glaxosmithkline brand of busulfanbiospider
Myleran (TN)biospider
n-Butane-1,3-di(methylsulfonate)biospider
N2-Succinoylargininedb_source
NSC-750sulphabutinbiospider
Orphan brand of busulfanbiospider
Sulfabutin (van)biospider
Wellcome brand of busulfanbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP-1.6ALOGPS
logP-3ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)12.16ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area169.09 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity74.78 m³·mol⁻¹ChemAxon
Polarizability27.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18N4O5
IUPAC name5-carbamimidamido-2-[(3-carboxy-1-hydroxypropylidene)amino]pentanoic acid
InChI IdentifierInChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)
InChI KeyUMOXFSXIFQOWTD-UHFFFAOYSA-N
Isomeric SMILESNC(=N)NCCCC(N=C(O)CCC(O)=O)C(O)=O
Average Molecular Weight274.2737
Monoisotopic Molecular Weight274.127719706
Classification
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid 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
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acid
  • Fatty acyl
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Guanidine
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 43.79%; H 6.61%; N 20.43%; O 29.17%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN2-Succinoylarginine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fdo-9340000000-a3b2213e2801187b05a4Spectrum
Predicted GC-MSN2-Succinoylarginine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fu-9235600000-992b7dbcc13babdcc45bSpectrum
Predicted GC-MSN2-Succinoylarginine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00b9-1590000000-cef768612bad507052dc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0200-3930000000-69bc0cf4211e77b416c42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9500000000-e4e10fd3aae5c6546ced2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05gi-1390000000-d67cc55d621b74b7c4fe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5i-7980000000-0119a6fee8faf1ff822f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-8f57457c19e5c09bf5822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0190000000-6268273627ba27670e042021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-1920000000-3291eccdc66b52e4ea3f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-38504a63a8bc21a702242021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0950000000-f98e7f0a8e07f4f101672021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-b17ea0660615de9d1cdf2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-2900000000-0cbe96278755993056af2021-09-25View Spectrum
NMRNot Available
ChemSpider ID450
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID463
Pubchem Substance IDNot Available
ChEBI ID28901
Phenol-Explorer IDNot Available
DrugBank IDDB01008
HMDB IDHMDB32764
CRC / DFC (Dictionary of Food Compounds) IDCHQ98-B:FOG41-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference