[3H]PSB-0413   Click here for help

GtoPdb Ligand ID: 6147

Synonyms: [3H]AR-C67085 | [3H]AR-C67085MX
 Ligand is labelled  Ligand is radioactive
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 O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(SCC(C([3H])([3H])[3H])([3H])[3H])nc2N)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/i1T3,2T2
InChI Key ZLIAJZQKKBOFJR-WNJXVAICSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[[[[(2R,3S,4R,5R)-5-[6-amino-2-(2,2,3,3,3-pentatritiopropylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dichloromethyl]phosphonic acid
Synonyms Click here for help
[3H]AR-C67085 | [3H]AR-C67085MX
Database Links Click here for help
ChEMBL Ligand CHEMBL369928
GtoPdb PubChem SID 178102768
PubChem CID 44405630
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