denufosol   

GtoPdb Ligand ID: 1737

Synonyms: dCp4U | INS37217 | Up4dC
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 23
Hydrogen bond donors 9
Rotatable bonds 14
Topological polar surface area 429.51
Molecular weight 773.01
XLogP -6.56
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Canonical SMILES Nc1ccn(c(=O)n1)C1OC(C(C1)O)COP(=O)(OP(=O)(OP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1ccc(=O)[nH]c1=O)O)O)O)O
Isomeric SMILES Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H](C1)O)COP(=O)(OP(=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)O
InChI InChI=1S/C18H27N5O21P4/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29)/t8-,9+,10+,13+,14+,15+,16+/m0/s1
InChI Key FPNPSEMJLALQSA-MIYUEGBISA-N
Classification
Compound class Synthetic organic
IUPAC Name
[[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
International Nonproprietary Names
INN number INN
8491 denufosol
Synonyms
dCp4U | INS37217 | Up4dC
Database Links
CAS Registry No. 211448-85-0 (source: Scifinder)
ChEMBL Ligand CHEMBL507282
GtoPdb PubChem SID 135651590
PubChem CID 9875516
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