IRF

1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-DIHYDROBENZO[G]PTERIDIN-10(2H)-YL)-D-RIBITOL

Created:2006-08-01
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count3
Bond Count46
Aromatic Bond Count16
2D diagram of IRF

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Chemical Component Summary

Name1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-DIHYDROBENZO[G]PTERIDIN-10(2H)-YL)-D-RIBITOL
Synonyms8-IODO-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)
Systematic Name (OpenEye OEToolkits)8-iodo-7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
FormulaC16 H17 I N4 O6
Molecular Weight488.234
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Ic2cc1N(C3=NC(=O)NC(=O)C3=Nc1cc2C)CC(O)C(O)C(O)CO
SMILESCACTVS3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1I
SMILESOpenEye OEToolkits1.5.0Cc1cc2c(cc1I)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Canonical SMILESCACTVS3.341 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1I
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1cc2c(cc1I)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
InChIInChI1.03 InChI=1S/C16H17IN4O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1
InChIKeyInChI1.03 GXUZMSUHTJJUNU-LOWVWBTDSA-N

Related Resource References

Resource NameReference
PubChem 49867155