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
SMILES / InChI / InChIKey
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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
InChI Key SIKKMGJHOOQSAP-AOUMTEFLSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
MRS 2957
Database Links Click here for help
CAS Registry No. 1228271-30-4 (source: Scifinder)
GtoPdb PubChem SID 178102526
PubChem CID 91827347
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