AFD(R)   Click here for help

GtoPdb Ligand ID: 2937

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 111.82
Molecular weight 373.2
XLogP 3.15
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCOc1ccc(cc1)CCC(COP(=O)(O)O)(N)C
Isomeric SMILES CCCCCCCOc1ccc(cc1)CC[C@](COP(=O)(O)O)(N)C
InChI InChI=1S/C18H32NO5P/c1-3-4-5-6-7-14-23-17-10-8-16(9-11-17)12-13-18(2,19)15-24-25(20,21)22/h8-11H,3-7,12-15,19H2,1-2H3,(H2,20,21,22)/t18-/m1/s1
InChI Key NMRLBSIYIBOLLJ-GOSISDBHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate
Database Links Click here for help
ChEMBL Ligand CHEMBL382739
GtoPdb PubChem SID 135649899
PubChem CID 10904818
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