4-Amino-1-(5-O-Phosphono-β-D-Ribofuranosyl)-2(1H)-Pyrimidinethione

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Properties Simple | Detailed

Formula C9H14N3O7PS
IUPAC Name [(2r,3s,4r,5r)-5-(4-amino-2-thioxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 339.262 g·mol−1
Heat of Formation -1390.5 ± 16.7 kJ·mol−1
Dipole Moment 7.84 ± 1.08 D
Volume 342.28 Å 3
Surface Area 296.62 Å 2
HOMO Energy -8.38 ± 0.55 eV
LUMO Energy -0.82 ± eV
Point Group Symmetry C1
Synonyms
  • 5'-cytidylic acid, 2-thio-
  • [(2r,3s,4r,5r)-5-(4-amino-2-sulfanylidene-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-thioxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • [(2r,3s,4r,5r)-5-(4-amino-2-thioxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
CAS Number(s)
  • 36238-43-4
InChIKey BPWVHBCPZTVLLY-XVFCMESISA-N
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