4-Amino-5-Bromo-1-[(2S,5R)-2-(Hydroxymethyl)-1,3-Oxathiolan-5-Yl]-2(1H)-Pyrimidinone

Molecule SVG Image

Properties Simple | Detailed

Formula C8H10BrN3O3S
IUPAC Name 4-amino-5-bromo-1-[(2s,5r)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
Molecular Mass 308.152 g·mol−1
Heat of Formation -344.9 ± 16.7 kJ·mol−1
Dipole Moment 4.95 ± 1.08 D
Volume 278.36 Å 3
Surface Area 253.31 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -0.58 ± eV
Point Group Symmetry C1
Synonyms
  • (+)-(2s,5r)-5-bromo-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine
  • (-)-(2s,5s)-5-bromo-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cystosine
  • (-)-(2s,5s)-5-bromo-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cystosine
  • 2'-deoxy-5-bromo-3'-thiacytidine
  • 2(1h)-pyrimidinone, 4-amino-5-bromo-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, (2s-cis)-
  • 2(1h)-pyrimidinone, 4-amino-5-bromo-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)-, (2s-trans)-
  • 2(1h)-pyrimidinone, 4-amino-5-bromo-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2s-cis)-
  • 2(1h)-pyrimidinone, 4-amino-5-bromo-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2s-trans)-
  • 4-amino-5-bromo-1-[(2s,5r)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-pyrimidinone
  • 4-amino-5-bromo-1-[(2s,5r)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
  • 4-amino-5-bromo-1-[(2s,5r)-2-methylol-1,3-oxathiolan-5-yl]pyrimidin-2-one
  • 5-bhmo-cytosine
  • 5-bromo-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine
  • 5-brsddc
  • dls-021
  • oxathiolan, 5brc-(+).b.
  • oxathiolan, 5brc-(-)-alpha
  • oxathiolan, 5brc-(-).a.
CAS Number(s)
  • 149819-53-4
  • 137530-43-9
InChIKey QDHJQKGCCKOBKX-RITPCOANSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C H O N S Br