5NB

5'-amino-8-bromo-5'-deoxyadenosine

Created:2012-01-06
Last modified:  2012-01-06

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count4
Bond Count35
Aromatic Bond Count10
2D diagram of 5NB

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Chemical Component Summary

Name5'-amino-8-bromo-5'-deoxyadenosine
Systematic Name (OpenEye OEToolkits)(2R,3S,4R,5R)-2-(aminomethyl)-5-(6-azanyl-8-bromanyl-purin-9-yl)oxolane-3,4-diol
FormulaC10 H13 Br N6 O3
Molecular Weight345.153
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc2nc1c(ncnc1n2C3OC(C(O)C3O)CN)N
SMILESCACTVS3.370NC[CH]1O[CH]([CH](O)[CH]1O)n2c(Br)nc3c(N)ncnc23
SMILESOpenEye OEToolkits1.7.6c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CN)O)O)N
Canonical SMILESCACTVS3.370 NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(Br)nc3c(N)ncnc23
Canonical SMILESOpenEye OEToolkits1.7.6 c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)N
InChIInChI1.03 InChI=1S/C10H13BrN6O3/c11-10-16-4-7(13)14-2-15-8(4)17(10)9-6(19)5(18)3(1-12)20-9/h2-3,5-6,9,18-19H,1,12H2,(H2,13,14,15)/t3-,5-,6-,9-/m1/s1
InChIKeyInChI1.03 WSWAKFOKHOTDLO-UUOKFMHZSA-N

Related Resource References

Resource NameReference
PubChem 56835776