MRS2957   Click here for help

GtoPdb Ligand ID: 5903

Synonyms: MRS 2957
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 19
Hydrogen bond donors 9
Rotatable bonds 13
Topological polar surface area 376.08
Molecular weight 739.05
XLogP -5.99
No. Lipinski's rules broken 3
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Canonical SMILES CON=c1ccn(c(=O)[nH]1)C1OC(C(C1O)O)COP(=O)(OP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1ccc(=O)[nH]c1=O)O)O)O
Isomeric SMILES CO/N=c\1/ccn(c(=O)[nH]1)[C@@H]1O[C@@H]([C@@H]([C@@H]1O)O)COP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@H]([C@H]1O)O)n1ccc(=O)[nH]c1=O)O)O)O
InChI InChI=1S/C19H28N5O20P3/c1-38-22-10-2-4-23(18(30)20-10)16-14(28)12(26)8(41-16)6-39-45(32,33)43-47(36,37)44-46(34,35)40-7-9-13(27)15(29)17(42-9)24-5-3-11(25)21-19(24)31/h2-5,8-9,12-17,26-29H,6-7H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,20,22,30)(H,21,25,31)/t8-,9-,12+,13+,14+,15+,16-,17-/m1/s1
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
MRS 2957
Database Links Click here for help
Specialist databases
GPCRdb Ligand MRS2957
Other databases
CAS Registry No. 1228271-30-4 (source: Scifinder)
GtoPdb PubChem SID 178102526
PubChem CID 91827347
Search Google for chemical match using the InChIKey SIKKMGJHOOQSAP-AOUMTEFLSA-N
Search Google for chemicals with the same backbone SIKKMGJHOOQSAP
UniChem Compound Search for chemical match using the InChIKey SIKKMGJHOOQSAP-AOUMTEFLSA-N
UniChem Connectivity Search for chemical match using the InChIKey SIKKMGJHOOQSAP-AOUMTEFLSA-N