SCS-C008105

5'-O-acetylthymidine

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

Chemical Structure

Loading 3D structure...

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

Curvularia lunata (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Curvularia Species Curvularia lunata

South China Sea

DOI: 10.1002/mrc.70014 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

284.3 Da

Threshold ≤ 500

ALogP

-0.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16N2O6

Molecular Weight:

284.2680 Da

SMILES:

CC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1O

InChIKey:

                        ACYSKFODOKGJMA-VXRWAFEHSA-N
                        
                    

InChI:

InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(16)9(20-10)5-19-7(2)15/h4,8-10,16H,3,5H2,1-2H3,(H,13,17,18)/t8?,9-,10-/m1/s1

Calculated Properties

ALogP:

-0.944 lipophilicity

TPSA:

110.62 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008105

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.

Back to Compounds