5'-O-[{[{[({4-[(2-Chloroethyl)(Methyl)Amino]Benzyl}Amino)(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Thymidine

Molecule SVG Image

Properties Simple | Detailed

Formula C20H30ClN4O13P3
IUPAC Name n-[[4-(2-chloroethyl-methylamino)phenyl]methyl]-[hydroxy-[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphonamidic acid
Molecular Mass 662.845 g·mol−1
Heat of Formation -3248.1 ± 16.7 kJ·mol−1
Dipole Moment 7.29 ± 1.08 D
Volume 694.66 Å 3
Surface Area 485.7 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -1.28 ± eV
Point Group Symmetry C1
Synonyms
  • 4-(n-(2-chloroethyl)-n-methylamino)benzyl-gamma-amide dttp
  • cemabga-dttp
  • dttp gamma-4-(n-2-chloroethyl-n-methylamino)benzylamidate
  • n-[4-(2-chloroethyl-methyl-amino)benzyl]-[[[(2r,3s,5r)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-phosphonamidic acid
  • n-[[4-(2-chloroethyl-methyl-amino)phenyl]methyl]-[hydroxy-[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxy-phosphonamidic acid
  • n-[[4-(2-chloroethyl-methyl-amino)phenyl]methyl]-[hydroxy-[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxy-phosphonamidic acid
  • n-[[4-(2-chloroethyl-methylamino)phenyl]methyl]-[hydroxy-[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphonamidic acid
  • thymidine 5'-(trihydrogen diphosphate) p'-anhydride with ((4-((2-chloroethyl)methylamino)phenyl)methyl)phosphoramidic acid
CAS Number(s)
  • 69564-70-1
InChIKey NXVIQUITOGXSDJ-RCCFBDPRSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C Cl H O N P