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
MOLSDFPDBSMILESInChI

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
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Taxonomy

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

Spectra

No spectra information available

Food Sources

NameGroup
Tea leafTeas and herbal teas PublicationsShow

Metabolism

No metabolism information available

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