precursor
Showing entry for Adenine
Identification
- PhytoHub ID
- PHUB001480
- Name
- Adenine
- Synonyms
- 2-aminopurine
- 6-Aminopurine
- Angustmycin B
- Vitamin B4
- CAS Number
- 73-24-5
- Average Mass
- 135.1267
- Monoisotopic Mass
- 135.054495185
- Chemical Formula
- C5H5N5
- IUPAC Name
- vitamin B4
- 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)
- 3.6393051728406145
- pKa (strongest acidic)
- 10.29343639321823
External Links
- ChEBI
- CHEBI:16708
- FooDB (Foods)
- FDB012266
Taxonomy
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Miscellaneous alkaloids
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Tea leaf | Teas and herbal teas | Publications | Show |
Metabolism
No metabolism information available