AR-C67085   Click here for help

GtoPdb Ligand ID: 1756

Synonyms: AR-C67085MX | ARC-67085 | ARC67085 | PSB-0413
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 7
Rotatable bonds 11
Topological polar surface area 324.63
Molecular weight 646.96
XLogP -2.92
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES CCCSc1nc(N)c2c(n1)n(cn2)C1OC(C(C1O)O)COP(=O)(OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O
Isomeric SMILES CCCSc1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O
InChI InChI=1S/C14H22Cl2N5O12P3S/c1-2-3-37-13-19-10(17)7-11(20-13)21(5-18-7)12-9(23)8(22)6(32-12)4-31-36(29,30)33-35(27,28)14(15,16)34(24,25)26/h5-6,8-9,12,22-23H,2-4H2,1H3,(H,27,28)(H,29,30)(H2,17,19,20)(H2,24,25,26)/t6-,8-,9-,12-/m1/s1
InChI Key ZLIAJZQKKBOFJR-WOUKDFQISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[[[[(2R,3S,4R,5R)-5-(6-amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphonic acid
Synonyms Click here for help
AR-C67085MX | ARC-67085 | ARC67085 | PSB-0413
Database Links Click here for help
BindingDB Ligand 50118223
ChEMBL Ligand CHEMBL336292
GtoPdb PubChem SID 135649953
PubChem CID 5310954
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