2(1H)-Pyrimidinone, 1-[2,6-Dideoxy-4-O-[4,6-Dideoxy-4-(Dimethylamino)-α-D-Glucopyranosyl]-Beta-D-Arabino-Hexopyranosyl]-4-[(3-Methyl-1-Oxo-2-Buten-1-Yl)Amino]-

Molecule SVG Image

Properties Simple | Detailed

Formula C23H36N4O8
IUPAC Name [3-[[1-[1-[[2-(aziridin-1-yl)-1-methylene-3-oxo-allyloxy]methoxymethyl]vinyloxy]-3-hydroxy-prop-2-ynyl]amino]-1-methylidyneammonio-prop-2-ynylidene]-(oxomethylene)ammonium; formaldehyde
Molecular Mass 496.554 g·mol−1
Heat of Formation -1379.6 ± 16.7 kJ·mol−1
Dipole Moment 9.03 ± 1.08 D
Volume 586.04 Å 3
Surface Area 482.52 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • cytosaminomycin c
  • n-[1-[(2r,4r,5s,6r)-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]-3-methyl-but-2-enamide
  • n-[1-[(2r,4r,5s,6r)-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]-3-methyl-but-2-enamide
  • n-[1-[(2r,4r,5s,6r)-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]-3-methyl-but-2-enamide
  • n-[1-[(2r,4r,5s,6r)-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]-3-methylbut-2-enamide
  • n-[1-[(2r,4r,5s,6r)-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]-3-methylbut-2-enamide
CAS Number(s)
  • 157878-04-1
InChIKey QIFBWQHIMSOVGC-NJGLGVPISA-N
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