1-(2-Hydroxymethyl-3-Oxo-1,3-Oxathiolan-5-Yl)-Cytosine

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Properties Simple | Detailed

Formula C8H13N3O4S
IUPAC Name 6-amino-3-[3-hydroxy-2-(hydroxymethyl)-1,3-oxathiol-3-ium-5-yl]-4,5-dihydropyrimidin-1-ium-5-id-2-ol
Molecular Mass 247.272 g·mol−1
Heat of Formation -501.0 ± 16.7 kJ·mol−1
Dipole Moment 7.81 ± 1.08 D
Volume 259.4 Å 3
Surface Area 242.1 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -0.50 ± eV
Point Group Symmetry C1
InChIKey LJMQAXFNQNADRZ-DGCKAVLNSA-N
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