5'-[({[(2R,3R,5S)-3-(Aminomethyl)-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)Tetrahydro-2-Furanyl]Oxy}Carbonyl)Amino]-5'-Deoxythymidine

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Properties Simple | Detailed

Formula C21H28N6O9
IUPAC Name [(2r,3r,5s)-3-(aminomethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl] n-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]carbamate
Molecular Mass 508.482 g·mol−1
Heat of Formation -1571.5 ± 16.7 kJ·mol−1
Dipole Moment 11.67 ± 1.08 D
Volume 574.31 Å 3
Surface Area 467.03 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy -0.35 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3r,5s)-3-(aminomethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl] n-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl]carbamate
  • [(2r,3r,5s)-3-(aminomethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl] n-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]carbamate
  • [(2r,3r,5s)-3-(aminomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] n-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]carbamate
  • n-[[(2r,3s,5r)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl]carbamic acid [(2r,3r,5s)-3-(aminomethyl)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-2-yl] ester
  • thymidine, 5'-amino-3'-o-carbonyl-5'-deoxy-3'-o-dephosphinicothymidylyl-(3'-5')-5'-amino-5'-deoxy-
CAS Number(s)
  • 132247-55-3
InChIKey CIIPJEGMPGGKAM-GDVJQSGWSA-N
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