SXZ

(2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-[(3-methylbutanoyl)amino]butanoic acid

Created: 2017-07-05
Last modified:  2017-08-23

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count5
Bond Count62
Aromatic Bond Count10
2D diagram of SXZ
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Chemical Component Summary

Name(2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-[(3-methylbutanoyl)amino]butanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-(3-methylbutanoylamino)butanoic acid
FormulaC19 H28 N6 O6 S
Molecular Weight468.527
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(CCSCC1C(C(C(O1)n2c3c(nc2)c(ncn3)N)O)O)NC(=O)CC(C)C
SMILESCACTVS3.385CC(C)CC(=O)N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
SMILESOpenEye OEToolkits2.0.6CC(C)CC(=O)NC(CCSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(=O)O
Canonical SMILESCACTVS3.385 CC(C)CC(=O)N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)CC(=O)N[C@@H](CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)C(=O)O
InChIInChI1.03 InChI=1S/C19H28N6O6S/c1-9(2)5-12(26)24-10(19(29)30)3-4-32-6-11-14(27)15(28)18(31-11)25-8-23-13-16(20)21-7-22-17(13)25/h7-11,14-15,18,27-28H,3-6H2,1-2H3,(H,24,26)(H,29,30)(H2,20,21,22)/t10-,11+,14+,15+,18+/m0/s1
InChIKeyInChI1.03 DHVHVJZUMVOUEH-MBRXSIFGSA-N

Related Resource References

Resource NameReference
PubChem 129626300