SCS-C008110

imidazo[4,5-e]-1,2,4-triazine

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Purine alkaloids

Chemical Structure

Structure of imidazo[4,5-e]-1,2,4-triazine

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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.

Download: SDF SMILES

Source Information

Streptomycetes sp. (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order NA Family NA Genus NA Species NA

South China Sea · -3000 m

DOI: 10.3390/md17030186 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

195.2 Da

Threshold ≤ 500

ALogP

-1.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C7H9N5O2

Molecular Weight:

195.1820 Da

SMILES:

Cn1nc2c(nc1=O)n(C)c(=O)n2C

InChIKey:

                        CWZRWYWOEQSMAI-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C7H9N5O2/c1-10-4-5(11(2)7(10)14)9-12(3)6(13)8-4/h1-3H3

Calculated Properties

ALogP:

-1.634 lipophilicity

TPSA:

74.71 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008110

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Purine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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