SCS-C002522
methylhypoxanthine
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Purine alkaloids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Melitodes squarnata
(Melitodes squarnata)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Melitodes
Species
Melitodes squarnata
Sanya
Chemical Constituents of South China Sea Gorgonian Melitodes squarnata Nutting.
Drug-likeness (Lipinski Ro5)
Molecular Weight
150.1 Da
Threshold ≤ 500
ALogP
-0.34
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C6H6N4O
Molecular Weight:
150.0500 Da
SMILES:
Cn1cnc(=O)c2[nH]cnc21
InChIKey:
VMOIVMBFRBQQFB-UHFFFAOYSA-N
InChI:
InChI=1S/C6H6N4O/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)
Calculated Properties
ALogP:
-0.343 lipophilicity
TPSA:
63.57 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002522
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
Purine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.