A3N

5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine

Created:2012-01-05
Last modified:  2012-01-05

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count4
Bond Count40
Aromatic Bond Count10
2D diagram of A3N

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Chemical Component Summary

Name5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
Systematic Name (OpenEye OEToolkits)(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(prop-2-ynylamino)methyl]oxolane-3,4-diol
FormulaC13 H16 N6 O3
Molecular Weight304.305
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CNCC#C)N
SMILESCACTVS3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CNCC#C)[CH](O)[CH]3O
SMILESOpenEye OEToolkits1.7.6C#CCNCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILESCACTVS3.370 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#C)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits1.7.6 C#CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChIInChI1.03 InChI=1S/C13H16N6O3/c1-2-3-15-4-7-9(20)10(21)13(22-7)19-6-18-8-11(14)16-5-17-12(8)19/h1,5-7,9-10,13,15,20-21H,3-4H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
InChIKeyInChI1.03 WYZJLWUBEMXBJJ-QYVSTXNMSA-N

Related Resource References

Resource NameReference
PubChem 56835775
ChEMBL CHEMBL2171184