SCS-C007368
1-(2-hydroxylethyl)-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
174.1 Da
Threshold ≤ 500
ALogP
-1.33
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C6H7FN2O3
Molecular Weight:
174.1310 Da
SMILES:
O=c1[nH]c(=O)n(CCO)cc1F
InChIKey:
MROAJUVLPAOAPT-UHFFFAOYSA-N
InChI:
InChI=1S/C6H7FN2O3/c7-4-3-9(1-2-10)6(12)8-5(4)11/h3,10H,1-2H2,(H,8,11,12)
Calculated Properties
ALogP:
-1.332 lipophilicity
TPSA:
75.09 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007368
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
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | — | — | — Structured numeric value is not available in this record; see the primary reference. | 10.1021/np020034f Journal of Natural Products |