B1U

5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine

Created:2019-01-08
Last modified:  2019-04-17

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count4
Bond Count54
Aromatic Bond Count16
2D diagram of B1U

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Chemical Component Summary

Name5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(2-nitrophenyl)carbonylsulfamate
FormulaC17 H17 N7 O9 S
Molecular Weight495.423
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[O-][N+](c1c(cccc1)C(NS(OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)(=O)=O)=O)=O
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4ccccc4[N+]([O-])=O)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)[N+](=O)[O-]
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccccc4[N+]([O-])=O)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(c(c1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C17H17N7O9S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(33-17)5-32-34(30,31)22-16(27)8-3-1-2-4-9(8)24(28)29/h1-4,6-7,10,12-13,17,25-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
InChIKeyInChI1.03 OCXRXKRXIAIGOE-CNEMSGBDSA-N

Related Resource References

Resource NameReference
PubChem 25047680
ChEMBL CHEMBL609979