SCS-C005033
(4Z,9Z)-5-methyl-1,3-dihydro-1,3,7-triazecine-2,6,8-trione
Pathway: Alkaloids
Superclass: Pseudoalkaloids
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
Rhaphoxya pallida
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Bubarida
Family
Dictyonellidae
Genus
Rhaphoxya
Species
Rhaphoxya pallida
South China Sea
DOI:
10.1039/a804469d
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
195.2 Da
Threshold ≤ 500
ALogP
-0.82
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H9N3O3
Molecular Weight:
195.1780 Da
SMILES:
Cc1c[nH]c(=O)[nH]ccc(=O)[nH]c1=O
InChIKey:
GIYIYKYTNUVHDS-UHFFFAOYSA-N
InChI:
InChI=1S/C8H9N3O3/c1-5-4-10-8(14)9-3-2-6(12)11-7(5)13/h2-4H,1H3,(H2,9,10,14)(H,11,12,13)
Calculated Properties
ALogP:
-0.816 lipophilicity
TPSA:
98.58 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005033
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.