N-{4-[(1-Allyl-3-Butyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-8-Yl)Methyl]Phenyl}Acetamide

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Properties Simple | Detailed

Formula C21H29N5O3
IUPAC Name n-[4-[(1-allyl-3-butyl-2,6-dioxo-7h-purine-4,5,8,9-tetraid-8-yl)methyl]phenyl]acetamide
Molecular Mass 399.487 g·mol−1
Heat of Formation -324.3 ± 16.7 kJ·mol−1
Dipole Moment 6.27 ± 1.08 D
Volume 479.17 Å 3
Surface Area 430.46 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy 2.58 ± eV
Point Group Symmetry C1
Synonyms
  • 1-allyl-3-butyl-8-(n-acetyl-4-aminobenzyl)-xanthine
  • n-[4-(1-allyl-3-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-ylmethyl)-phenyl]-acetamide
  • n-[4-[(1-allyl-3-butyl-2,6-diketo-7h-purin-8-yl)methyl]phenyl]acetamide
  • n-[4-[(1-allyl-3-butyl-2,6-dioxo-7h-purin-8-yl)methyl]phenyl]acetamide
  • n-[4-[(3-butyl-2,6-dioxo-1-prop-2-enyl-7h-purin-8-yl)methyl]phenyl]ethanamide
  • tsx
InChIKey XFOWZKUTPKXWIE-UHFFFAOYSA-N
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