MRS1706   Click here for help

GtoPdb Ligand ID: 3287

Synonyms: MRS 1706 | MRS-1706
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 128.08
Molecular weight 503.22
XLogP 5.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)C(=O)C
Isomeric SMILES CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)C(=O)C
InChI InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)
InChI Key ZKUCFFYOQOJLGT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-1,2,3,6-tetrahydropurin-8-yl)phenoxy]acetamide
Synonyms Click here for help
MRS 1706 | MRS-1706
Database Links Click here for help
CAS Registry No. 264622-53-9 (source: Scifinder)
ChEMBL Ligand CHEMBL17002
GtoPdb PubChem SID 178100328
PubChem CID 5139184
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Wikipedia MRS-1706

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Tocris
MRS 1706
Cat. No. 1584