SCS-C007369
2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetohydrazide
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Purine alkaloids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Phakellia fusca
(NA)
Original source name: Phakellia fusca Schmidt
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Axinellida
Family
Axinellidae
Genus
Phakellia
Species
Phakellia fusca
South China Sea
DOI:
10.1021/np020034f
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
202.1 Da
Threshold ≤ 500
ALogP
-2.33
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C6H7FN4O3
Molecular Weight:
202.1450 Da
SMILES:
NNC(=O)Cn1cc(F)c(=O)[nH]c1=O
InChIKey:
FXPOPFARHRXCEH-UHFFFAOYSA-N
InChI:
InChI=1S/C6H7FN4O3/c7-3-1-11(2-4(12)10-8)6(14)9-5(3)13/h1H,2,8H2,(H,10,12)(H,9,13,14)
Calculated Properties
ALogP:
-2.334 lipophilicity
TPSA:
109.98 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007369
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.