705

N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide

Created: 2009-06-22
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count4
Bond Count74
Aromatic Bond Count23
2D diagram of 705
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Chemical Component Summary

NameN-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Systematic Name (OpenEye OEToolkits)N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
FormulaC28 H29 F N6 O6
Molecular Weight564.565
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCCC)C(O)C5O
SMILESCACTVS3.341CCCNc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O
SMILESOpenEye OEToolkits1.5.0CCCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O
Canonical SMILESCACTVS3.341 CCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits1.5.0 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)O)O
InChIInChI1.03 InChI=1S/C28H29FN6O6/c1-2-9-30-25-21-26(33-13-32-25)35(14-34-21)28-24(39)23(38)20(41-28)4-3-10-31-27(40)18-11-16(12-19(36)22(18)37)15-5-7-17(29)8-6-15/h3-8,11-14,20,23-24,28,36-39H,2,9-10H2,1H3,(H,31,40)(H,30,32,33)/b4-3+/t20-,23-,24-,28-/m1/s1
InChIKeyInChI1.03 ZTSZMLSDNBUFMA-WIRSHZJASA-N

Related Resource References

Resource NameReference
PubChem 44228996