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Record Information
Version2.0
Created at2022-09-07 14:57:20 UTC
Updated at2022-09-07 14:57:21 UTC
NP-MRD IDNP0251689
Secondary Accession NumbersNone
Natural Product Identification
Common Names-inosyl-l-homocysteine
DescriptionS-inosyl-L-homocysteine belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group. s-inosyl-l-homocysteine is found in Apis cerana. S-inosyl-L-homocysteine is a very strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
S-InosinylhomocysteineChEMBL
Chemical FormulaC14H19N5O6S
Average Mass385.3960 Da
Monoisotopic Mass385.10560 Da
IUPAC Name(2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methyl}sulfanyl)butanoic acid
Traditional NameS-inosyl-L-homocysteine
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CCSC[C@@]1([H])O[C@@]([H])(N2C=NC3=C2N=CN=C3O)[C@]([H])(O)[C@]1([H])O)C(O)=O
InChI Identifier
InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1
InChI KeyVNPWVMVYUSNFAW-WFMPWKQPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apis ceranaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
Class5'-deoxyribonucleosides
Sub Class5'-deoxy-5'-thionucleosides
Direct Parent5'-deoxy-5'-thionucleosides
Alternative Parents
Substituents
  • 5'-deoxy-5'-thionucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • 6-oxopurine
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Hypoxanthine
  • Purine
  • Imidazopyrimidine
  • Pyrimidone
  • Thia fatty acid
  • Hydroxy fatty acid
  • Pyrimidine
  • N-substituted imidazole
  • Monosaccharide
  • Fatty acyl
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Tetrahydrofuran
  • Vinylogous amide
  • Secondary alcohol
  • Amino acid or derivatives
  • Amino acid
  • 1,2-diol
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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-2.2ALOGPS
logP-3.5ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-0.12ChemAxon
pKa (Strongest Basic)9.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area176.84 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity90 m³·mol⁻¹ChemAxon
Polarizability37.66 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC03431
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440011
PDB IDNot Available
ChEBI ID17010
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]