2(1H)-Pyrimidinone, 1-[2,6-Dideoxy-4-O-[4,6-Dideoxy-4-(Dimethylamino)-α-D-Glucopyranosyl]-Beta-L-Arabino-Hexopyranosyl]-4-[[4-(Methylamino)Benzoyl]Amino]-

Molecule SVG Image

Properties Simple | Detailed

Formula C26H37N5O8
IUPAC Name ammonia; n-[1-[(2s,4s,5r,6s)-5-[(2r,3r,4s,5s,6r)-5-(dimethylamino)-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]-2-oxo-pyrimidin-3-ium-4-yl]formamide
Molecular Mass 547.601 g·mol−1
Heat of Formation -1270.4 ± 16.7 kJ·mol−1
Dipole Moment 8.56 ± 1.08 D
Volume 641.37 Å 3
Surface Area 528.93 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy 2.58 ± eV
Point Group Symmetry C1
Synonyms
  • cytosaminomycin b
  • n-[1-[(2s,4s,5r,6s)-5-[(2r,3r,4s,5s,6r)-5-dimethylamino-3,4-dihydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-6-methyl-oxan-2-yl]-2-oxo-pyrimidin-4-yl]-4-methylamino-benzamide
  • n-[1-[(2s,4s,5r,6s)-5-[(2r,3r,4s,5s,6r)-5-dimethylamino-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]-2-keto-pyrimidin-4-yl]-4-methylamino-benzamide
  • n-[1-[(2s,4s,5r,6s)-5-[(2r,3r,4s,5s,6r)-5-dimethylamino-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]-2-oxo-pyrimidin-4-yl]-4-methylamino-benzamide
  • n-[1-[(2s,4s,5r,6s)-5-[(2r,3r,4s,5s,6r)-5-dimethylamino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]-4-methylaminobenzamide
  • n-[1-[(2s,4s,5r,6s)-5-[[(2r,3r,4s,5s,6r)-5-dimethylamino-3,4-dihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-hydroxy-6-methyl-2-tetrahydropyranyl]-2-oxo-4-pyrimidinyl]-4-methylaminobenzamide
CAS Number(s)
  • 157878-03-0
InChIKey UFIWZSNSJFCLAC-NIMFOLHWSA-N
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