PSB1114   Click here for help

GtoPdb Ligand ID: 5902

Synonyms: PSB 1114 | PSB-1114
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 7
Rotatable bonds 8
Topological polar surface area 299.59
Molecular weight 533.95
XLogP -4.49
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(OP(=O)(C(P(=O)(O)O)(F)F)O)O)OC(C1O)n1ccc(=S)[nH]c1=O
Isomeric SMILES O[C@@H]1[C@@H](COP(=O)(OP(=O)(C(P(=O)(O)O)(F)F)O)O)O[C@H]([C@@H]1O)n1ccc(=S)[nH]c1=O
InChI InChI=1S/C10H15F2N2O13P3S/c11-10(12,28(18,19)20)29(21,22)27-30(23,24)25-3-4-6(15)7(16)8(26-4)14-2-1-5(31)13-9(14)17/h1-2,4,6-8,15-16H,3H2,(H,21,22)(H,23,24)(H,13,17,31)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1
InChI Key DFGBPSGNGNHNQM-XVFCMESISA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}difluoromethyl)phosphonic acid
Synonyms Click here for help
PSB 1114 | PSB-1114
Database Links Click here for help
ChEMBL Ligand CHEMBL1765119
GtoPdb PubChem SID 178102525
PubChem CID 52952605
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