(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide (CHEM042611)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:01:15 UTC
Update Date2016-11-09 01:22:43 UTC
Accession NumberCHEM042611
Identification
Common Name(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3S)-3,6-Diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-{[(C-hydroxycarbonimidoyl)amino]methylidene}-2-(hydroxymethyl)-11-[(4R)-2-imino-1,3-diazinan-4-yl]-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidateGenerator
Chemical FormulaC25H44N14O8
Average Molecular Mass668.717 g/mol
Monoisotopic Mass668.347 g/mol
CAS Registry NumberNot Available
IUPAC Name(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-{[(C-hydroxycarbonimidoyl)amino]methylidene}-2-(hydroxymethyl)-11-[(4R)-2-imino-1,3-diazinan-4-yl]-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidic acid
Traditional Name(3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-3,6,9,12,16-pentahydroxy-8-[(C-hydroxycarbonimidoylamino)methylidene]-2-(hydroxymethyl)-11-[(4R)-2-imino-1,3-diazinan-4-yl]-1,4,7,10,13-pentaazacyclohexadeca-1(16),3,6,9,12-pentaen-5-yl]methyl}hexanimidic acid
SMILES[H]\C(NC(O)=N)=C1/N=C(O)[C@]([H])(CN=C(O)C[C@@]([H])(N)CCCN)N=C(O)[C@]([H])(CO)N=C(O)[C@@]([H])(N)CN=C(O)[C@@]([H])(N=C1O)[C@@]1([H])CCNC(=N)N1
InChI IdentifierInChI=1S/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47)/b15-9+/t11-,12-,13+,14-,16-,18-/m0/s1
InChI KeyJNIIDKODPGHQSS-MCKTVZHLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • Pyrimidone
  • Hydropyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility0.16 g/LALOGPS
logP-1.2ALOGPS
logP-11ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.7ChemAxon
pKa (Strongest Basic)11.82ChemAxon
Physiological Charge4ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area397.85 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity186.56 m³·mol⁻¹ChemAxon
Polarizability65.98 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zg0-0000149000-70c9987fbb76cb016977Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052n-5200796000-519db7e873b0bcb463fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03nc-8300930000-685bdc4e1d9093ad5f1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05tg-2000029000-4042f2b1ac0116aa04d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-4100039000-69fef60181d864bbe9e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-ee5cb581eb3190f7a78bSpectrum
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 IDNot Available
FooDB IDNot Available
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 ID3000504
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available