36A

(S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-(3-chlorobenzylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)butanoic acid

Created: 2010-11-01
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count5
Bond Count62
Aromatic Bond Count16
2D diagram of 36A
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Chemical Component Summary

Name(S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-(3-chlorobenzylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)butanoic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid
FormulaC21 H25 Cl N6 O5 S
Molecular Weight508.978
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(N)CCSCC4OC(n2cnc1c(ncnc12)NCc3cccc(Cl)c3)C(O)C4O
SMILESCACTVS3.370N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4cccc(Cl)c4)ncnc23)C(O)=O
SMILESOpenEye OEToolkits1.7.0c1cc(cc(c1)Cl)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CSCCC(C(=O)O)N)O)O
Canonical SMILESCACTVS3.370 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(Cl)c4)ncnc23)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc(cc(c1)Cl)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CSCC[C@@H](C(=O)O)N)O)O
InChIInChI1.03 InChI=1S/C21H25ClN6O5S/c22-12-3-1-2-11(6-12)7-24-18-15-19(26-9-25-18)28(10-27-15)20-17(30)16(29)14(33-20)8-34-5-4-13(23)21(31)32/h1-3,6,9-10,13-14,16-17,20,29-30H,4-5,7-8,23H2,(H,31,32)(H,24,25,26)/t13-,14+,16+,17+,20+/m0/s1
InChIKeyInChI1.03 VGYBDYWAAOWMTJ-SWQDORGXSA-N

Related Resource References

Resource NameReference
PubChem 72200337, 49786972
ChEMBL CHEMBL1230055