610

N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide

Created:2010-08-24
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count4
Bond Count54
Aromatic Bond Count16
2D diagram of 610

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Chemical Component Summary

NameN-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
Systematic Name (OpenEye OEToolkits)N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide
FormulaC19 H18 N6 O8
Molecular Weight458.382
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C4OC(n3cnc2cncnc23)C(O)C4O
SMILESCACTVS3.370O[CH]1[CH](O)[CH](O[CH]1C=CCNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc4cncnc34
SMILESOpenEye OEToolkits1.7.0c1c(cc(c(c1C(=O)NCC=CC2C(C(C(O2)n3cnc4c3ncnc4)O)O)O)O)[N+](=O)[O-]
Canonical SMILESCACTVS3.370 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1\C=C\CNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc4cncnc34
Canonical SMILESOpenEye OEToolkits1.7.0 c1c(cc(c(c1C(=O)NC/C=C/[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4)O)O)O)O)[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C19H18N6O8/c26-12-5-9(25(31)32)4-10(14(12)27)18(30)21-3-1-2-13-15(28)16(29)19(33-13)24-8-23-11-6-20-7-22-17(11)24/h1-2,4-8,13,15-16,19,26-29H,3H2,(H,21,30)/b2-1+/t13-,15-,16-,19-/m1/s1
InChIKeyInChI1.03 CNQHTUXYFHTEGE-QFIYFXBNSA-N

Related Resource References

Resource NameReference
PubChem 50919270