SCS-C002249
7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: pteridine alkaloids
Chemical Structure
![Structure of 7,8-dimethylbenzo[g]pteridine-2,4(1H,3H)-dione](/scsmarinenp/static/images/structures/SCS-C002249.png)
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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
Phomopsis sp.
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
NA
Zhuhai
CNKI: Chemical Research and Application,2011,Vol.23,No.12.
Drug-likeness (Lipinski Ro5)
Molecular Weight
242.2 Da
Threshold ≤ 500
ALogP
0.78
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:
C12H10N4O2
Molecular Weight:
242.2300 Da
SMILES:
Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C
InChIKey:
ZJTJUVIJVLLGSP-UHFFFAOYSA-N
InChI:
InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
Calculated Properties
ALogP:
0.776 lipophilicity
TPSA:
91.50 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002249
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.