LJX

(2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol

Created:2022-05-17
Last modified:  2022-08-31

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count3
Bond Count52
Aromatic Bond Count15
2D diagram of LJX
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Chemical Component Summary

Name(2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R})-2-(6-azanyl-2-hex-1-ynyl-8-thiophen-2-yl-purin-9-yl)oxolane-3,4-diol
FormulaC19 H21 N5 O3 S
Molecular Weight399.467
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC1C(O)COC1n1c2nc(C#CCCCC)nc(N)c2nc1c1cccs1
SMILESCACTVS3.385CCCCC#Cc1nc(N)c2nc(n([CH]3OC[CH](O)[CH]3O)c2n1)c4sccc4
SMILESOpenEye OEToolkits2.0.7CCCCC#Cc1nc(c2c(n1)n(c(n2)c3cccs3)C4C(C(CO4)O)O)N
Canonical SMILESCACTVS3.385 CCCCC#Cc1nc(N)c2nc(n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1)c4sccc4
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCC#Cc1nc(c2c(n1)n(c(n2)c3cccs3)[C@H]4[C@@H]([C@@H](CO4)O)O)N
InChIInChI1.03 InChI=1S/C19H21N5O3S/c1-2-3-4-5-8-13-21-16(20)14-18(22-13)24(19-15(26)11(25)10-27-19)17(23-14)12-7-6-9-28-12/h6-7,9,11,15,19,25-26H,2-4,10H2,1H3,(H2,20,21,22)/t11-,15-,19-/m1/s1
InChIKeyInChI1.03 MUHXGASCCALSAJ-PRIMNGNOSA-N

Related Resource References

Resource NameReference
PubChem 164885960