N-[3-(1,3-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-8-Yl)Propyl]-7-(β-D-Galactopyranosyloxy)-2-Oxo-2H-Chromene-3-Carboxamide

Molecule SVG Image

Properties Simple | Detailed

Formula C26H29N5O11
IUPAC Name ammonia; (2r,3r,4s,5r,6s)-2-(hydroxymethyl)-6-(3-hydroxyphenoxy)tetrahydropyran-3,4,5-triol; n-methylpropanamidine; tetrahydrate
Molecular Mass 587.535 g·mol−1
Heat of Formation -1723.4 ± 16.7 kJ·mol−1
Dipole Moment 3.50 ± 1.08 D
Volume 639.73 Å 3
Surface Area 463.91 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy -1.27 ± eV
Point Group Symmetry C1
Synonyms
  • 2h-1-benzopyran-3-carboxamide, 7-(beta-d-galactopyranosyloxy)-2-oxo-n-(3-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1h-purin-8-yl)propyl)-
  • 7-(beta-d-galactopyranosyloxy)-2-oxo-n-(3-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1h-purin-8-yl)propyl)-2h-1-benzopyran-3-carboxamide
  • beta-galactosylumbelliferone theophylline
  • n-[3-(1,3-dimethyl-2,6-dioxo-7h-purin-8-yl)propyl]-2-oxo-7-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromene-3-carboxamide
  • n-[3-(1,3-dimethyl-2,6-dioxo-7h-purin-8-yl)propyl]-2-oxo-7-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide
  • n-[3-(1,3-dimethyl-2,6-dioxo-7h-purin-8-yl)propyl]-2-oxo-7-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromene-3-carboxamide
  • n-[3-(1,3-dimethyl-2,6-dioxo-7h-purin-8-yl)propyl]-2-oxo-7-[[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-3-chromenecarboxamide
  • n-[3-(2,6-diketo-1,3-dimethyl-7h-purin-8-yl)propyl]-2-keto-7-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromene-3-carboxamide
CAS Number(s)
  • 79181-90-1
InChIKey PSHIXQHKZSNFIT-XHOFLWIVSA-N
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