INS48823   Click here for help

GtoPdb Ligand ID: 1746

Synonyms: INS 48823 | INS-48823
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 20
Hydrogen bond donors 7
Rotatable bonds 14
Topological polar surface area 365.35
Molecular weight 812.07
XLogP -3.93
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES O=c1ccn(c(=O)[nH]1)C1OC(C2C1OC(O2)Cc1ccccc1)COP(=O)(OP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1ccc(=O)[nH]c1=O)O)O)O
Isomeric SMILES O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)Cc1ccccc1)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/C26H31N4O20P3/c31-16-6-8-29(25(35)27-16)23-20(34)19(33)14(45-23)11-43-51(37,38)49-53(41,42)50-52(39,40)44-12-15-21-22(24(46-15)30-9-7-17(32)28-26(30)36)48-18(47-21)10-13-4-2-1-3-5-13/h1-9,14-15,18-24,33-34H,10-12H2,(H,37,38)(H,39,40)(H,41,42)(H,27,31,35)(H,28,32,36)/t14-,15+,18?,19-,20-,21+,22+,23-,24+/m0/s1
InChI Key FIZCPSOYGRAJHH-LAJHJGSGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
{[(3aR,4R,6R,6aR)-2-benzyl-6-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methoxy}({[({[(2S,3R,4S,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid
Synonyms Click here for help
INS 48823 | INS-48823
Database Links Click here for help
ChEMBL Ligand CHEMBL1162174
GtoPdb PubChem SID 135650401
PubChem CID 44457307
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