SCS-C007333

adenosine

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

Chemical Structure

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Source Information

Haliclona sp. (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Chalinidae Genus Haliclona Species NA

South China Sea

DOI: 10.1515/znc-2009-1-223 · Zeitschrift für Naturforschung C

Drug-likeness (Lipinski Ro5)

Molecular Weight

267.2 Da

Threshold ≤ 500

ALogP

-1.98

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H13N5O4

Molecular Weight:

267.2450 Da

SMILES:

Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O

InChIKey:

                        OIRDTQYFTABQOQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)

Calculated Properties

ALogP:

-1.980 lipophilicity

TPSA:

139.54 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-C007333

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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