KEGG   DRUG: Monophosphothiamine
Entry
D08581                      Drug                                   

Name
Monophosphothiamine (INN);
Thiamine monophosphate chloride
Formula
C12H18N4O4PS. Cl
Exact mass
380.0475
Mol weight
380.7875
Structure
Simcomp
Remark
ATC code: A11DA01
Chemical structure group: DG00125
Product (DG00125): D02094<JP/US>
Efficacy
Supplement (vitamin B1)
Comment
See Thiamine [CPD:C00378]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A11 VITAMINS
   A11D VITAMIN B1, PLAIN AND IN COMBINATION WITH VITAMIN B6 AND B12
    A11DA Vitamin B1, plain
     A11DA01 Thiamine (vit B1)
      D08581  Monophosphothiamine (INN)
Other DBs
CAS: 532-40-1
PubChem: 96025265
ChEBI: 18338
ChEMBL: CHEMBL2106811
DrugBank: DB03416
LigandBox: D08581
NIKKAJI: J244.613H
KCF data

ATOM        23
            1   N5x N    18.9700  -22.6800
            2   C8y C    18.9700  -24.0800
            3   N5x N    20.1600  -24.7800
            4   C8y C    21.4200  -24.0800
            5   C8y C    21.4200  -22.6800
            6   C8x C    20.1600  -21.9800
            7   C1a C    17.7800  -24.7800
            8   N1a N    22.6100  -24.7800
            9   C1b C    22.6100  -21.9800
            10  N5y N    23.8000  -22.6800 #+
            11  C8y C    24.9900  -23.4500
            12  C8y C    26.1100  -22.6100
            13  S2x S    25.6200  -21.2800
            14  C8x C    24.2200  -21.2800
            15  C1a C    24.9900  -24.8500
            16  C1b C    27.3000  -23.3100
            17  C1b C    28.4900  -22.6100
            18  O2b O    29.6800  -23.3100
            19  P1b P    31.0799  -23.2927
            20  O1c O    32.4798  -23.2861
            21  O1c O    31.0681  -21.9101
            22  O1c O    31.0920  -24.7099
            23  X   Cl   27.8600  -20.0900 #-
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     2   7 1
            8     4   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 1
            15   10  14 2
            16   11  15 1
            17   12  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   19  22 2

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