XZQ

[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-[3-(phenylcarbamoyl)phenyl]-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate

Created:2022-12-19
Last modified:  2024-06-26

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Chemical Details

Formal Charge0
Atom Count120
Chiral Atom Count10
Bond Count128
Aromatic Bond Count28
2D diagram of XZQ
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Chemical Component Summary

Name[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-[3-(phenylcarbamoyl)phenyl]-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
Systematic Name (OpenEye OEToolkits)n/a
FormulaC43 H48 N10 O17 P2
Molecular Weight1,038.846
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1ccccc1)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123
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[CH](O)N7c2cc1C)c8cccc(c8)C(=O)Nc9ccccc9
SMILESOpenEye OEToolkits2.0.7Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)Nc9ccccc9)O
Canonical SMILESCACTVS3.385 Cc1cc2N(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[C@@H](O)N7c2cc1C)c8cccc(c8)C(=O)Nc9ccccc9
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc2c(cc1C)N3[C@@H](C[C@@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)Nc9ccccc9)O
InChIInChI1.06 InChI=1S/C43H48N10O17P2/c1-20-11-26-27(12-21(20)2)53-31(56)14-25(22-7-6-8-23(13-22)38(60)48-24-9-4-3-5-10-24)43(53)40(49-42(62)50-41(43)61)51(26)15-28(54)33(57)29(55)16-67-71(63,64)70-72(65,66)68-17-30-34(58)35(59)39(69-30)52-19-47-32-36(44)45-18-46-37(32)52/h3-13,18-19,25,28-31,33-35,39,54-59H,14-17H2,1-2H3,(H,48,60)(H,63,64)(H,65,66)(H2,44,45,46)(H,50,61,62)/t25-,28+,29-,30-,31-,33+,34-,35-,39-,43+/m1/s1
InChIKeyInChI1.06 UUPSWUMMRQTZIA-QZCXPCBOSA-N

Related Resource References

Resource NameReference
PubChem 171666069