SCS-C007366
1-(2-hydroxyl-2-methyloxylethyl)-5-fluorouracil
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
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
204.2 Da
Threshold ≤ 500
ALogP
-1.36
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:
C7H9FN2O4
Molecular Weight:
204.1570 Da
SMILES:
COC(O)Cn1cc(F)c(=O)[nH]c1=O
InChIKey:
WJSGXEHCSUUQNL-UHFFFAOYSA-N
InChI:
InChI=1S/C7H9FN2O4/c1-14-5(11)3-10-2-4(8)6(12)9-7(10)13/h2,5,11H,3H2,1H3,(H,9,12,13)
Calculated Properties
ALogP:
-1.359 lipophilicity
TPSA:
84.32 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007366
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.