SCS-C005549
7-(5′-oxohexan-3′-yl)-1,7-dihydro-6H-purine-6-one
Pathway: Alkaloids
Superclass: Histidine alkaloids
Class: Imidazole 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
Haliclona cymaeformis
(NA)
Original source name: Haliclona (Gellius) cymaeformis
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Chalinidae
Genus
Haliclona
Species
Haliclona cymaeformis
South China Sea
DOI:
10.1007/s11802-017-3325-5
· J. Ocean Univ. China
Drug-likeness (Lipinski Ro5)
Molecular Weight
236.3 Da
Threshold ≤ 500
ALogP
0.72
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:
C11H16N4O2
Molecular Weight:
236.2750 Da
SMILES:
CCC(CC(C)=O)N1CNc2nc[nH]c(=O)c21
InChIKey:
GNUGOANZFCPPSY-UHFFFAOYSA-N
InChI:
InChI=1S/C11H16N4O2/c1-3-8(4-7(2)16)15-6-14-10-9(15)11(17)13-5-12-10/h5,8H,3-4,6H2,1-2H3,(H2,12,13,14,17)
Calculated Properties
ALogP:
0.717 lipophilicity
TPSA:
78.09 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.5455 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005549
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Histidine alkaloids
NPClassifier Class:
Imidazole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.