SCS-C001495

5-(methoxycarbonyl)tubercidin

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

Chemical Structure

Structure of 5-(methoxycarbonyl)tubercidin

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Xestospongia sp. (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Petrosiidae Genus Xestospongia Species NA

Xidao Island · -15-20m

DOI: 10.1007/s42995-021-00096-w · Marine Life Science & Technology

Drug-likeness (Lipinski Ro5)

Molecular Weight

324.3 Da

Threshold ≤ 500

ALogP

-1.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16N4O6

Molecular Weight:

324.2900 Da

SMILES:

COC(=O)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12

InChIKey:

                        CEZTWGUUIVXSPB-PPSWKLDYSA-N
                        
                    

InChI:

InChI=1S/C13H16N4O6/c1-22-13(21)5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)23-12/h2,4,6,8-9,12,18-20H,3H2,1H3,(H2,14,15,16)/t6-,8-,9-,12+/m1/s1

Calculated Properties

ALogP:

-1.588 lipophilicity

TPSA:

152.95 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001495

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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