Adenine
precursor
Showing entry for Adenine
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
Structure for Adenine
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
External Links
- ChEBI
- CHEBI:16708
- FooDB (Foods)
- FDB012266
- PeakForestCompound
- 000900
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
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
| Name | Group | |||
|---|---|---|---|---|
| Tea leaf | Teas and herbal teas | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available