Identification

PhytoHub ID
PHUB001480
Name
Adenine
Systematic Name
Not Available
Synonyms
  • 2-aminopurine
  • 6-Aminopurine
  • Angustmycin B
  • Vitamin B4
CAS Number
73-24-5
Average Mass
135.13
Monoisotopic Mass
135.054495181
Chemical Formula
C5H5N5
IUPAC Name
7H-purin-6-amine
InChI Key
GFFGJBXGBJISGV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
SMILES
NC1=C2NC=NC2=NC=N1
Structure

Calculated Properties

Solubility (ALOGPS)
1.15e+01 g/l
LogS (ALOGPS)
-1.07
LogP (ALOGPS)
-0.38
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
80.48
Refractivity
38.2195
Polarizability
12.291219062634639
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
3.6642393509726103
pKa (strongest acidic)
10.293436398909257
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
N-containing compounds
Class
Alkaloids
Sub-class
Miscellaneous alkaloids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Imidazopyrimidines
Super-class
Organoheterocyclic compounds
Sub-class
Purines and purine derivatives
Direct Parent Name
6-aminopurines
Alternative Parent Names
["Aminopyrimidines and derivatives", "Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazoles", "Imidolactams", "Organopnictogen compounds", "Primary amines"]
External Descriptor Annotations
["6-aminopurines", "a ring", "purine nucleobase", "purines"]
Substituent Names
["6-aminopurine", "Amine", "Aminopyrimidine", "Aromatic heteropolycyclic compound", "Azacycle", "Azole", "Heteroaromatic compound", "Hydrocarbon derivative", "Imidazole", "Imidolactam", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Primary amine", "Pyrimidine"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Tea leafTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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