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

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Properties Simple | Detailed

Formula C18H30N3O9P+
IUPAC Name [(2s,3s,4s)-5-(7,8-dimethyl-2,4-dioxo-pyrimido[4,5-b]quinolin-1-ium-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate
Molecular Mass 463.419 g·mol−1
Heat of Formation -1860.2 ± 16.7 kJ·mol−1
Dipole Moment 12.03 ± 1.08 D
Volume 482.27 Å 3
Surface Area 410.7 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -1.94 ± eV
Point Group Symmetry C1
InChIKey LAWFKZVKVIYTAR-ZNMIVQPWSA-N
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