Toyocamycin
C12H13N5O4
606-58-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  21 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 4.7060 7.3184 0.0 0
M  V30 2 C 9.6976 4.6079 0.0 0
M  V30 3 N 11.1623 5.0837 0.0 0
M  V30 4 N 10.0672 1.3336 0.0 0
M  V30 5 C 0.3202 4.1320 0.0 0
M  V30 6 O 0.0000 2.6257 0.0 0
M  V30 7 O 1.3555 7.3184 0.0 0
M  V30 8 N 5.7413 4.1320 0.0 0
M  V30 9 C 6.2172 2.6674 0.0 0
M  V30 10 C 6.9872 5.0372 0.0 0
M  V30 11 C 7.7572 2.6674 0.0 0
M  V30 12 N 5.4472 1.3336 0.0 0
M  V30 13 C 8.2330 4.1320 0.0 0
M  V30 14 C 8.5272 1.3336 0.0 0
M  V30 15 C 6.2172 0.0000 0.0 0
M  V30 16 N 7.7572 0.0000 0.0 0
M  V30 17 C 4.2766 4.6079 0.0 0 CFG=1
M  V30 18 O 3.0307 3.7026 0.0 0
M  V30 19 C 3.8007 6.0726 0.0 0 CFG=2
M  V30 20 C 1.7849 4.6079 0.0 0 CFG=2
M  V30 21 C 2.2607 6.0726 0.0 0 CFG=2
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 19 1 CFG=1
M  V30 2 3 2 3
M  V30 3 1 2 13
M  V30 4 1 4 14
M  V30 5 1 5 6
M  V30 6 1 20 5 CFG=3
M  V30 7 1 21 7 CFG=1
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 17 8 CFG=3
M  V30 11 1 9 11
M  V30 12 2 9 12
M  V30 13 2 10 13
M  V30 14 1 11 13
M  V30 15 2 11 14
M  V30 16 1 12 15
M  V30 17 1 14 16
M  V30 18 2 15 16
M  V30 19 1 17 18
M  V30 20 1 17 19
M  V30 21 1 18 20
M  V30 22 1 19 21
M  V30 23 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 17 19 20 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
606-58-6

> <cas.index.name>
7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 4-amino-7-β-D-ribofuranosyl-

> <molecular.formula>
C12H13N5O4

> <molecular.weight>
291.26

> <melting.point.experimental>
243 °C

> <boiling.point.predicted>
721.1±60.0 °C    Press: 760 Torr

> <density.predicted>
1.91±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
12.31±0.70    Most Acidic Temp: 25 °C

$$$$
