SCS-C002459

inosine

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

Chemical Structure

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Source Information

Muricella sibogae (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Anthogorgiidae Genus Muricella Species Muricella sibogae

Weizhou Island · -15~-30m

Chinese Journal of Marine Drugs, 2016, 35(1), 65-68.

Drug-likeness (Lipinski Ro5)

Molecular Weight

268.2 Da

Threshold ≤ 500

ALogP

-2.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H12N4O5

Molecular Weight:

268.2300 Da

SMILES:

O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChIKey:

                        UGQMRVRMYYASKQ-KQYNXXCUSA-N
                        
                    

InChI:

InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

Calculated Properties

ALogP:

-2.269 lipophilicity

TPSA:

133.49 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-C002459

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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