662

5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide

Created: 2010-07-23
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count4
Bond Count76
Aromatic Bond Count23
2D diagram of 662
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Chemical Component Summary

Name5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide
Systematic Name (OpenEye OEToolkits)5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide
FormulaC29 H31 F N6 O5
Molecular Weight562.592
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCCC)C(O)C5C
SMILESCACTVS3.370CCCNc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](C)[CH]3O
SMILESOpenEye OEToolkits1.7.0CCCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)C)O
Canonical SMILESCACTVS3.370 CCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](\C=C\CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@H](C)[C@H]3O
Canonical SMILESOpenEye OEToolkits1.7.0 CCCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O3)/C=C/CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)C)O
InChIInChI1.03 InChI=1S/C29H31FN6O5/c1-3-10-31-26-23-27(34-14-33-26)36(15-35-23)29-24(38)16(2)22(41-29)5-4-11-32-28(40)20-12-18(13-21(37)25(20)39)17-6-8-19(30)9-7-17/h4-9,12-16,22,24,29,37-39H,3,10-11H2,1-2H3,(H,32,40)(H,31,33,34)/b5-4+/t16-,22+,24+,29+/m0/s1
InChIKeyInChI1.03 LOQQCXYJTZBLGY-SPGAZLGQSA-N

Related Resource References

Resource NameReference
PubChem 53301843