FO1

1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol

Created:2008-02-01
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count3
Bond Count45
Aromatic Bond Count6
2D diagram of FO1

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Chemical Component Summary

Name1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol
Synonyms7,8-didemethyl-8-hydroxy-5-deazariboflavin
Systematic Name (OpenEye OEToolkits)8-hydroxy-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pyrimido[6,5-b]quinoline-2,4-dione
FormulaC16 H17 N3 O7
Molecular Weight363.322
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1C=3C(=NC(=O)N1)N(c2c(ccc(O)c2)C=3)CC(O)C(O)C(O)CO
SMILESCACTVS3.341OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13
SMILESOpenEye OEToolkits1.5.0c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)CC(C(C(CO)O)O)O
Canonical SMILESCACTVS3.341 OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
InChIInChI1.03 InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13-/m0/s1
InChIKeyInChI1.03 AUEILLWDYUBWCM-XQQFMLRXSA-N