SCS-C001754
Adenine riboside
Pathway: Carbohydrates
Superclass: Nucleosides
Class: Purine 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.
Source Information
Bugula neritina
(marine bryozoan)
Kingdom
Metazoa
Phylum
Bryozoa
Class
Gymnolaemata
Order
Cheilostomatida
Family
Bugulidae
Genus
Bugula
Species
Bugula neritina
Daya Bay
DOI:
10.3390/md12041987
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
267.2 Da
Threshold ≤ 500
ALogP
-1.98
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H13N5O4
Molecular Weight:
267.2400 Da
SMILES:
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey:
OIRDTQYFTABQOQ-KQYNXXCUSA-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)/t4-,6-,7-,10-/m1/s1
Calculated Properties
ALogP:
-1.980 lipophilicity
TPSA:
139.54 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
9
Rotatable Bonds:
2
Ring Count:
3
(2 aromatic)
Chiral Centers:
4
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001754
NPClassifier Pathway:
Carbohydrates
NPClassifier Superclass:
Nucleosides
NPClassifier Class:
Purine nucleos(t)ides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.