Np mrd loader

Record Information
Version2.0
Created at2024-09-11 22:53:05 UTC
Updated at2024-09-11 22:53:05 UTC
NP-MRD IDNP0339650
Secondary Accession NumbersNone
Natural Product Identification
Common NameOWPNZRSEHXXIHR-UHFFFAOYSA-N
DescriptionOWPNZRSEHXXIHR-UHFFFAOYSA-N belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. Saxitoxins, gonyautoxins, and derivatives are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton. Based on a literature review very few articles have been published on OWPNZRSEHXXIHR-UHFFFAOYSA-N.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC10H17N7O8S
Average Mass395.3500 Da
Monoisotopic Mass395.08593 Da
IUPAC Name2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-decahydropyrrolo[1,2-c]purine-9,10,10-triol
Traditional Name2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-hexahydro-1H-pyrrolo[1,2-c]purine-9,10,10-triol
CAS Registry NumberNot Available
SMILES
OC1CN2C(=N)NC(COC(=O)NS(O)(=O)=O)C3NC(=N)NC23C1(O)O
InChI Identifier
InChI=1/C10H17N7O8S/c11-6-14-5-3(2-25-8(19)16-26(22,23)24)13-7(12)17-1-4(18)10(20,21)9(5,17)15-6/h3-5,18,20-21H,1-2H2,(H2,12,13)(H,16,19)(H3,11,14,15)(H,22,23,24)
InChI KeyOWPNZRSEHXXIHR-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. These are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassSaxitoxins, gonyautoxins, and derivatives
Sub ClassNot Available
Direct ParentSaxitoxins, gonyautoxins, and derivatives
Alternative Parents
Substituents
  • Saxitoxin-gonyautoxin skeleton
  • Imidazopyrimidine
  • Alkaloid or derivatives
  • 1,3-diazinane
  • Imidazolidine
  • Organic sulfuric acid or derivatives
  • Pyrrolidine
  • Guanidine
  • Carbonic acid derivative
  • Secondary alcohol
  • Azacycle
  • Carbonyl hydrate
  • Organoheterocyclic compound
  • Carboximidamide
  • Polyol
  • Hydrocarbon derivative
  • Imine
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-5.3ChemAxon
pKa (Strongest Acidic)-1.6ChemAxon
pKa (Strongest Basic)8.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area240.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity100.34 m³·mol⁻¹ChemAxon
Polarizability34.06 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available