QCB

(2~{S},3~{R})-2-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]ethanoylamino]-3-oxidanyl-butanoic acid

Created: 2020-06-04
Last modified:  2021-02-10

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count6
Bond Count58
Aromatic Bond Count10
2D diagram of QCB
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Chemical Component Summary

Name(2~{S},3~{R})-2-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]ethanoylamino]-3-oxidanyl-butanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S},3~{R})-2-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]ethanoylamino]-3-oxidanyl-butanoic acid
FormulaC16 H23 N6 O10 P
Molecular Weight490.362
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](O)[CH](NC(=O)C[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC(C(C(=O)O)NC(=O)CP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O
Canonical SMILESCACTVS3.385 C[C@@H](O)[C@H](NC(=O)C[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]([C@@H](C(=O)O)NC(=O)CP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O
InChIInChI1.03 InChI=1S/C16H23N6O10P/c1-6(23)9(16(27)28)21-8(24)3-33(29,30)31-2-7-11(25)12(26)15(32-7)22-5-20-10-13(17)18-4-19-14(10)22/h4-7,9,11-12,15,23,25-26H,2-3H2,1H3,(H,21,24)(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7-,9+,11-,12-,15-/m1/s1
InChIKeyInChI1.03 DWVLLSYZUNNOOL-JOHRSRDASA-N

Related Resource References

Resource NameReference
PubChem 155490995