Np mrd loader

Record Information
Version2.0
Created at2021-01-06 06:41:41 UTC
Updated at2021-07-15 17:36:23 UTC
NP-MRD IDNP0021448
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(6-amino-9H purine-9-yl)-2,3-dihydroxybutyric acid
Provided ByNPAtlasNPAtlas Logo
DescriptionDeoxyeritadenine belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 4-(6-amino-9H purine-9-yl)-2,3-dihydroxybutyric acid is found in Lentinus edodes and Lentinus sp.. 4-(6-amino-9H purine-9-yl)-2,3-dihydroxybutyric acid was first documented in 2003 (PMID: 14533879). Based on a literature review very few articles have been published on Deoxyeritadenine.
Structure
Data?1624506832
Synonyms
ValueSource
4-(6-Amino-9H-purin-9-yl)-2-hydroxybutanoateHMDB
Chemical FormulaC9H11N5O3
Average Mass237.2153 Da
Monoisotopic Mass237.08619 Da
IUPAC Name(2S)-4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid
Traditional Name(2S)-4-(6-aminopurin-9-yl)-2-hydroxybutanoic acid
CAS Registry NumberNot Available
SMILES
NC1=NC=NC2=C1N=CN2CCC(O)C(O)=O
InChI Identifier
InChI=1S/C9H11N5O3/c10-7-6-8(12-3-11-7)14(4-13-6)2-1-5(15)9(16)17/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12)
InChI KeyNWPWVFAEENVVJM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lentinus edodesFungi
Lentinus sp.NPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-aminopurines
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic 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-1.2ALOGPS
logP-2.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)4.22ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area127.15 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity58.48 m³·mol⁻¹ChemAxon
Polarizability22.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA013199
HMDB IDHMDB0029928
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001187
KNApSAcK IDC00054304
Chemspider ID4476756
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318134
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDrw1812311
References
General References
  1. Lewandowska E, Lalama J, Yuan CS, Wnuk SF: Open-chain carbocyclic analogs of adenosine with dihalovinyl unit as potential inhibitors of S-adenosyl-L-homocysteine hydrolase. Nucleosides Nucleotides Nucleic Acids. 2003 Sep;22(9):1747-55. doi: 10.1081/NCN-120023270. [PubMed:14533879 ]