Fialuridine
C9H10FIN2O5
69123-98-4 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  18 19 0 0 1
M  V30 BEGIN ATOM
M  V30 1 F 4.3514 0.6966 0.0 0
M  V30 2 O 5.3348 6.3388 0.0 0
M  V30 3 O 7.6286 0.0000 0.0 0
M  V30 4 C 9.3038 2.9016 0.0 0
M  V30 5 O 9.9301 4.3086 0.0 0
M  V30 6 I 0.0000 3.2587 0.0 0
M  V30 7 O 0.0000 6.3388 0.0 0
M  V30 8 C 5.3348 3.2587 0.0 0 CFG=2
M  V30 9 C 5.4958 1.7271 0.0 0 CFG=1
M  V30 10 O 6.7417 3.8850 0.0 0
M  V30 11 C 7.0022 1.4070 0.0 0 CFG=2
M  V30 12 C 7.7722 2.7406 0.0 0 CFG=2
M  V30 13 N 4.0012 4.0287 0.0 0
M  V30 14 C 4.0012 5.5688 0.0 0
M  V30 15 C 2.6673 3.2587 0.0 0
M  V30 16 N 2.6673 6.3388 0.0 0
M  V30 17 C 1.3337 4.0287 0.0 0
M  V30 18 C 1.3337 5.5688 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 9 1 CFG=3
M  V30 2 2 2 14
M  V30 3 1 11 3 CFG=1
M  V30 4 1 4 5
M  V30 5 1 12 4 CFG=3
M  V30 6 1 6 17
M  V30 7 2 7 18
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 13 CFG=3
M  V30 11 1 9 11
M  V30 12 1 10 12
M  V30 13 1 11 12
M  V30 14 1 13 14
M  V30 15 1 13 15
M  V30 16 1 14 16
M  V30 17 2 15 17
M  V30 18 1 16 18
M  V30 19 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 8 9 11 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
69123-98-4

> <cas.index.name>
2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-5-iodo-

> <molecular.formula>
C9H10FIN2O5

> <molecular.weight>
372.09

> <melting.point.experimental>
216-217 °C

> <density.predicted>
2.18±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
7.94±0.10    Most Acidic Temp: 25 °C

$$$$
