1-Deoxy-1-(7,8-Dimethyl-2,4-Dioxo-3,4-Dihydropyrimido[4,5-B]Quinolin-10(2H)-Yl)-D-Ribitol

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Formula C18H21N3O6
IUPAC Name 7,8-dimethyl-10-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]pyrimido[4,5-b]quinolin-10-ium-1-ide-2,4-dione
Molecular Mass 375.376 g·mol−1
Heat of Formation -998.9 ± 16.7 kJ·mol−1
Dipole Moment 8.44 ± 1.08 D
Volume 419.88 Å 3
Surface Area 361.13 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy 1.20 ± eV
Point Group Symmetry C1
Synonyms
  • 5-deazariboflavin
  • 7,8-dimethyl-10-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]pyrimido[6,5-b]quinoline-2,4-dione
  • 7,8-dimethyl-10-[(2s,3s,4r)-2,3,4,5-tetrahydroxypentyl]pyrimido[6,5-b]quinoline-2,4-quinone
  • d-ribitol, 1-deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxopyrimido(4,5-b)quinolin-10(2h)-yl)-
CAS Number(s)
  • 19342-73-5
InChIKey XHELUUHUHSGXOC-ZNMIVQPWSA-N
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