4UU

5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine

Created:2015-06-02
Last modified:  2016-05-11

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count4
Bond Count57
Aromatic Bond Count10
2D diagram of 4UU
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Chemical Component Summary

Name5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine
Systematic Name (OpenEye OEToolkits)[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (E)-3-(4-oxidanylidenecyclohexa-1,5-dien-1-yl)prop-2-enoate
FormulaC19 H20 N5 O9 P
Molecular Weight493.364
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4nc3n(C2C(C(C(COP(OC(=O)[C@H]=CC1=CCC(C=C1)=O)(O)=O)O2)O)O)cnc3c(n4)N
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)C=CC4=CCC(=O)C=C4)[CH](O)[CH]3O
SMILESOpenEye OEToolkits1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C=CC4=CCC(=O)C=C4)O)O)N
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)/C=C/C4=CCC(=O)C=C4)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits1.9.2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)/C=C/C4=CCC(=O)C=C4)O)O)N
InChIInChI1.03 InChI=1S/C19H20N5O9P/c20-17-14-18(22-8-21-17)24(9-23-14)19-16(28)15(27)12(32-19)7-31-34(29,30)33-13(26)6-3-10-1-4-11(25)5-2-10/h1-4,6,8-9,12,15-16,19,27-28H,5,7H2,(H,29,30)(H2,20,21,22)/b6-3+/t12-,15-,16-,19-/m1/s1
InChIKeyInChI1.03 LAVNRUWSPLMSNH-PFQVGCJCSA-N

Related Resource References

Resource NameReference
PubChem 137348286