(5Z)-5-(2,6-Dioxo-1,3-Dipropyl-1,2,3,6-Tetrahydro-8H-Purin-8-Ylidene)-1-Methyl-2,5-Dihydro-1H-Pyrazol-3-Yl N-(3,4-Dimethoxyphenyl)Glycinate

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Properties Simple | Detailed

Formula C25H32N7O6
IUPAC Name [(2s)-3-(2,6-dioxo-1,3-dipropyl-purine-7,9-diium-8-yl)-2-methyl-1h-pyrazol-3-id-5-yl] 2-[[3,4-di(methoxy)benzene-2,5,6-triid-1-yl]amino]acetate
Molecular Mass 526.565 g·mol−1
Heat of Formation -463.5 ± 16.7 kJ·mol−1
Dipole Moment 11.55 ± 1.08 D
Volume 610.12 Å 3
Surface Area 541.67 Å 2
HOMO Energy -8.14 ± 0.55 eV
LUMO Energy 1.26 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(3,4-dimethoxyphenyl)amino]acetic acid [(5z)-5-(2,6-diketo-1,3-dipropyl-purin-8-ylidene)-1-methyl-2h-pyrazol-3-yl] ester
  • 2-[(3,4-dimethoxyphenyl)amino]acetic acid [(5z)-5-(2,6-dioxo-1,3-dipropyl-8-purinylidene)-1-methyl-2h-pyrazol-3-yl] ester
  • [(5z)-5-(2,6-dioxo-1,3-dipropyl-purin-8-ylidene)-1-methyl-2h-pyrazol-3-yl] 2-[(3,4-dimethoxyphenyl)amino]acetate
  • [(5z)-5-(2,6-dioxo-1,3-dipropyl-purin-8-ylidene)-1-methyl-2h-pyrazol-3-yl] 2-[(3,4-dimethoxyphenyl)amino]ethanoate
  • [(5z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2h-pyrazol-3-yl] 2-[(3,4-dimethoxyphenyl)amino]acetate
InChIKey OZNDSRMQISJHIZ-JWGURIENSA-N
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