5'-O-(Hydroxy{[Hydroxy(Phosphonomethyl)Phosphoryl]Methyl}Phosphoryl)Thymidine

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Properties Simple | Detailed

Formula C12H21N2O12P3
IUPAC Name [hydroxy-[[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methylphosphonic acid
Molecular Mass 478.223 g·mol−1
Heat of Formation -2876.8 ± 16.7 kJ·mol−1
Dipole Moment 3.71 ± 1.08 D
Volume 486.33 Å 3
Surface Area 366.19 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy -0.37 ± eV
Point Group Symmetry C1
Synonyms
  • [[[(2r,3s,5r)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methyl-hydroxy-phosphoryl]methylphosphonic acid
  • [hydroxy-[[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methoxy]phosphoryl]methyl]phosphoryl]methylphosphonic acid
  • [hydroxy-[[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methylphosphonic acid
  • [hydroxy-[[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methylphosphonic acid
  • [hydroxy-[[hydroxy-[[(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]phosphoryl]methylphosphonic acid
  • abbg-dm-dttp
  • alpha,beta,beta,gamma-2ch2-dttp
  • alpha,beta,beta,gamma-dimethylenedeoxythymidine 5'-triphosphate
  • thymidine, 5'-(hydrogen ((hydroxy(phosphonomethyl)phosphinyl)methyl)phosphonate)
CAS Number(s)
  • 90094-77-2
InChIKey DVKBIMGKKMGCPD-IVZWLZJFSA-N
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