[(2S,3S,5R)-3-Azido-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)Tetrahydro-2-Furanyl]Methyl [(2R,3S,4S,5R,6S)-3,4,5,6-Tetrahydroxytetrahydro-2H-Pyran-2-Yl]Methyl Hydrogen Phosphate (Non-Preferred Name)

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Properties Simple | Detailed

Formula C15H9N5O12P
IUPAC Name [3-(iminoiminioamino)-5-[[3-oxo-3-(oxomethyleneammonio)prop-1-ynyl]amino]-2-furyl]methyl (3,4,5,6-tetraoxotetrahydropyran-2-yl)methyl phosphate
Molecular Mass 482.232 g·mol−1
Heat of Formation -2176.9 ± 16.7 kJ·mol−1
Dipole Moment 3.28 ± 1.08 D
Volume 530.35 Å 3
Surface Area 433.64 Å 2
HOMO Energy -9.53 ± 0.55 eV
LUMO Energy -0.64 ± eV
Point Group Symmetry C1
Synonyms
  • 5'-thymidylic acid, 3'-azido-3'-deoxy-, 6-ester with alpha-d-glucopyranose
  • 6-alpha-d-glucopyranosyl 3'-azido-3'-deoxy-5'-thymidinyl phosphate
  • 6-glucopyranosyl 3'-azido-3'-deoxy-5'-thymidinyl phosphate
  • [(2s,3s,5r)-3-azido-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl hydrogen phosphate
  • [(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methyl [(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxy-2-tetrahydropyranyl]methyl hydrogen phosphate
  • [(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl [(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
  • [(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl hydrogen phosphate
  • [(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2r,3s,4s,5r,6s)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
  • fadtp
CAS Number(s)
  • 133101-34-5
InChIKey KBZGJHJIQVDVES-JSDFYWKGSA-N
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