6O2

[(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate

Created: 2016-05-30
Last modified:  2024-09-27

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count4
Bond Count52
Aromatic Bond Count16
2D diagram of 6O2
Toggle HydrogenToggle Labels

Chemical Component Summary

Name[(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate
SynonymsABPA3
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate
FormulaC18 H18 N6 O6 S
Molecular Weight446.437
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23
SMILESOpenEye OEToolkits2.0.5C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)COS(=O)(=O)N)O)O
Canonical SMILESCACTVS3.385 N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23
Canonical SMILESOpenEye OEToolkits2.0.5 C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)N)O)O
InChIInChI1.03 InChI=1S/C18H18N6O6S/c1-2-10-4-3-5-11(6-10)23-16-13-17(21-8-20-16)24(9-22-13)18-15(26)14(25)12(30-18)7-29-31(19,27)28/h1,3-6,8-9,12,14-15,18,25-26H,7H2,(H2,19,27,28)(H,20,21,23)/t12-,14-,15-,18-/m1/s1
InChIKeyInChI1.03 LZNFQRSVDZCPTR-SCFUHWHPSA-N

Related Resource References

Resource NameReference
PubChem 126961737