A1H3E

3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-oxidanylprop-1-ynyl)benzoic acid

Created: 2024-02-01
Last modified:  2024-02-14

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count4
Bond Count59
Aromatic Bond Count16
2D diagram of A1H3E
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Chemical Component Summary

Name3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(3-oxidanylprop-1-ynyl)benzoic acid
Systematic Name (OpenEye OEToolkits)3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-[(~{E})-3-oxidanylprop-1-enyl]benzoic acid
FormulaC21 H23 N5 O6 S
Molecular Weight473.502
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(C=CCO)cc(c4)C(O)=O)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.7c1c(cc(cc1C=CCO)C(=O)O)CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cc(\C=C\CO)cc(c4)C(O)=O)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.7 c1c(cc(cc1/C=C/CO)C(=O)O)CSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChIInChI1.06 InChI=1S/C21H23N5O6S/c22-18-15-19(24-9-23-18)26(10-25-15)20-17(29)16(28)14(32-20)8-33-7-12-4-11(2-1-3-27)5-13(6-12)21(30)31/h1-2,4-6,9-10,14,16-17,20,27-29H,3,7-8H2,(H,30,31)(H2,22,23,24)/b2-1+/t14-,16-,17-,20-/m1/s1
InChIKeyInChI1.06 HVLWKBDZYHPIQO-FEIMRTCESA-N

Related Resource References

Resource NameReference
PubChem 170459229