SCS-C005514
9-(4′-oxopentan-2′-yl)-1,9-dihydro-6H-purine-6-one
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: pteridine 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
220.2 Da
Threshold ≤ 500
ALogP
0.66
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H12N4O2
Molecular Weight:
220.2320 Da
SMILES:
CC(=O)CC(C)n1cnc2c(=O)[nH]cnc21
InChIKey:
JMLSYMPOVWFKBY-UHFFFAOYSA-N
InChI:
InChI=1S/C10H12N4O2/c1-6(3-7(2)15)14-5-13-8-9(14)11-4-12-10(8)16/h4-6H,3H2,1-2H3,(H,11,12,16)
Calculated Properties
ALogP:
0.660 lipophilicity
TPSA:
80.64 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005514
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
pteridine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.