loxoribine   Click here for help

GtoPdb Ligand ID: 5018

Synonyms: 7-allyl-7,8-dihydro-8-oxo-guanosine
PDB Ligand
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 4
Topological polar surface area 168.62
Molecular weight 339.12
XLogP -0.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CCn1c(=O)n(c2c1c(=O)nc([nH]2)N)C1OC(C(C1O)O)CO
Isomeric SMILES C=CCn1c(=O)n(c2c1c(=O)nc([nH]2)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1
InChI Key VDCRFBBZFHHYGT-IOSLPCCCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(prop-2-en-1-yl)-6,7,8,9-tetrahydro-3H-purine-6,8-dione
International Nonproprietary Names Click here for help
INN number INN
6683 loxoribine
Synonyms Click here for help
7-allyl-7,8-dihydro-8-oxo-guanosine
Database Links Click here for help
CAS Registry No. 121288-39-9
ChEMBL Ligand CHEMBL292008
GtoPdb PubChem SID 178101715
PubChem CID 60737
RCSB PDB Ligand SDL
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Tocris
RWJ 21757
Cat. No. 2719