SCS-C002214

2'-deoxyadenosine

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

Chemical Structure

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Source Information

Clavularia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Clavulariidae Genus Clavularia Species NA

Xisha Islands

2014.

Drug-likeness (Lipinski Ro5)

Molecular Weight

251.2 Da

Threshold ≤ 500

ALogP

-0.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H13N5O3

Molecular Weight:

251.2400 Da

SMILES:

Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1

InChIKey:

                        OLXZPDWKRNYJJZ-RRKCRQDMSA-N
                        
                    

InChI:

InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1

Calculated Properties

ALogP:

-0.951 lipophilicity

TPSA:

119.31 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002214

NPClassifier Pathway:

Carbohydrates

NPClassifier Superclass:

Nucleosides

NPClassifier Class:

Purine 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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