6YU

FAD-MDL72527 adduct

Created: 2016-07-27
Last modified:  2017-08-16

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Chemical Details

Formal Charge0
Atom Count120
Chiral Atom Count7
Bond Count125
Aromatic Bond Count16
2D diagram of 6YU
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Chemical Component Summary

NameFAD-MDL72527 adduct
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(~{E})-4-[4-(buta-2,3-dienylamino)butylimino]but-2-en-2-yl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
FormulaC39 H53 N11 O15 P2
Molecular Weight977.85
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(=CC=NCCCCNC[CH]=[C]=[CH2])N1c2cc(C)c(C)cc2N(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=C1C(=O)NC(=O)N6
SMILESOpenEye OEToolkits2.0.5Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=CC=NCCCCNCC=C=C)C
Canonical SMILESCACTVS3.385 CC(=C/C=NCCCCNC[CH]=[C]=[CH2])\N1c2cc(C)c(C)cc2N(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=C1C(=O)NC(=O)N6
Canonical SMILESOpenEye OEToolkits2.0.5 Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)/C(=C/C=NCCCCNCC=C=C)/C
InChIInChI1.03 InChI=1S/C39H53N11O15P2/c1-5-6-10-41-11-7-8-12-42-13-9-23(4)50-25-15-22(3)21(2)14-24(25)48(36-30(50)37(56)47-39(57)46-36)16-26(51)31(53)27(52)17-62-66(58,59)65-67(60,61)63-18-28-32(54)33(55)38(64-28)49-20-45-29-34(40)43-19-44-35(29)49/h6,9,13-15,19-20,26-28,31-33,38,41,51-55H,1,7-8,10-12,16-18H2,2-4H3,(H,58,59)(H,60,61)(H2,40,43,44)(H2,46,47,56,57)/b23-9+,42-13+/t26-,27+,28+,31-,32+,33+,38+/m0/s1
InChIKeyInChI1.03 DOENOACRUGDSKX-BYAUSPTGSA-N