D3U

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Summary

Name:2-PCPA derivative
Formula:C36 H41 N9 O15 P2
Formal charge:0
Molecular weight:901.71 Da
Component type:NON-POLYMER
Ambiguous Chemistry Warning:The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C36H41N9O15P2/c1-17-10-21-22(11-18(17)2)45-9-8-20(19-6-4-3-5-7-19)36(45)33(41-35(52)42-34(36)51)43(21)12-23(46)27(48)24(47)13-57-61(53,54)60-62(55,56)58-14-25-28(49)29(50)32(59-25)44-16-40-26-30(37)38-15-39-31(26)44/h3-11,15-16,20,23-25,27-29,32,46-50H,12-14H2,1-2H3,(H,53,54)(H,55,56)(H2,37,38,39)(H,42,51,52)/t20-,23-,24+,25+,27-,28+,29+,32+,36-/m0/s1
InChIKeyInChI1.03LTYXJNFFNLDHFB-VXYXFEBYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@@H](C=CN7c2cc1C)c8ccccc8
SMILESCACTVS3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C=CN7c2cc1C)c8ccccc8
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]34N2C=C[C@H]4c5ccccc5)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)O
SMILESOpenEye OEToolkits2.0.7Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C34N2C=CC4c5ccccc5)CC(C(C(COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O)O