SCS-C002182

Thymine

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: pteridine alkaloids

Chemical Structure

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Source Information

Agelas aff. nemoechinata (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Agelasida Family Agelasidae Genus Agelas Species NA

Xisha Islands

Master's thesis, Ocean University of China / School of Medicine and Pharmacy, Ocean University of China, 2014.

Drug-likeness (Lipinski Ro5)

Molecular Weight

126.1 Da

Threshold ≤ 500

ALogP

-0.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C5H6N2O2

Molecular Weight:

126.1100 Da

SMILES:

Cc1c[nH]c(=O)[nH]c1=O

InChIKey:

                        RWQNBRDOKXIBIV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

Calculated Properties

ALogP:

-0.628 lipophilicity

TPSA:

65.72 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002182

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

pteridine 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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