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
Classification Click here for help
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
Specialist databases
GPCRdb Ligand PSB1114
Other databases
ChEMBL Ligand CHEMBL1765119
GtoPdb PubChem SID 178102525
PubChem CID 52952605
Search Google for chemical match using the InChIKey DFGBPSGNGNHNQM-XVFCMESISA-N
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UniChem Compound Search for chemical match using the InChIKey DFGBPSGNGNHNQM-XVFCMESISA-N
UniChem Connectivity Search for chemical match using the InChIKey DFGBPSGNGNHNQM-XVFCMESISA-N