SCS-C001496

1,3-dimethylisoguaninium

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Purine 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.

Download: SDF SMILES

Source Information

Xestospongia sp. (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Petrosiidae Genus Xestospongia Species NA

Xidao Island · -15-20m

DOI: 10.1007/s42995-021-00096-w · Marine Life Science & Technology

Drug-likeness (Lipinski Ro5)

Molecular Weight

179.2 Da

Threshold ≤ 500

ALogP

-0.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C7H9N5O

Molecular Weight:

179.1830 Da

SMILES:

Cn1c(=N)c2[nH]cnc2n(C)c1=O

InChIKey:

                        SZMYTAKQGWDBJI-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C7H9N5O/c1-11-5(8)4-6(10-3-9-4)12(2)7(11)13/h3,8H,1-2H3,(H,9,10)

Calculated Properties

ALogP:

-0.920 lipophilicity

TPSA:

79.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001496

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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