SCS-C004841
1-(3-oxobutyl)-7,9-dihydropurine-6,8-dione
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
Subergorgia suberosa
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Subergorgia
Species
Subergorgia suberosa
South China Sea
DOI:
10.1021/np0705110
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
222.2 Da
Threshold ≤ 500
ALogP
-0.61
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H10N4O3
Molecular Weight:
222.2040 Da
SMILES:
CC(=O)CCn1cnc2[nH]c(=O)[nH]c2c1=O
InChIKey:
PMNDTYDFQFLPGU-UHFFFAOYSA-N
InChI:
InChI=1S/C9H10N4O3/c1-5(14)2-3-13-4-10-7-6(8(13)15)11-9(16)12-7/h4H,2-3H2,1H3,(H2,11,12,16)
Calculated Properties
ALogP:
-0.608 lipophilicity
TPSA:
100.61 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004841
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.