SCS-C002185

deoxythymidine

Pathway: Carbohydrates Superclass: Nucleosides Class: Pyrimidine nucleos(t)ides

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

242.2 Da

Threshold ≤ 500

ALogP

-1.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H14N2O5

Molecular Weight:

242.2300 Da

SMILES:

Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O

InChIKey:

                        IQFYYKKMVGJFEH-XLPZGREQSA-N
                        
                    

InChI:

InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

Calculated Properties

ALogP:

-1.514 lipophilicity

TPSA:

104.55 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002185

NPClassifier Pathway:

Carbohydrates

NPClassifier Superclass:

Nucleosides

NPClassifier Class:

Pyrimidine nucleos(t)ides

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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