KEGG   DRUG: Mercaptopurine
Entry
D04931                      Drug                                   

Name
Mercaptopurine (INN);
Mercaptopurine anhydrous;
Purinethol (TN)
Formula
C5H4N4S
Exact mass
152.0157
Mol weight
152.1771
Structure
Simcomp
Class
Antineoplastic
 DG01958  Nucleic acid derivative, antineoplastic
 DG02018  Antimetabolite
  DG01958  Nucleic acid derivative, antineoplastic
Remark
Same as: C02380
ATC code: L01BB02
Chemical structure group: DG00683
Product (DG00683): D00161<JP/US>
Efficacy
Antineoplastic, Antimetabolite
Target
HPRT1 [HSA:3251] [KO:K00760]
  Pathway
hsa00230  Purine metabolism
Interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
map07046  Immunosuppressive agents
Other map
map00983  Drug metabolism - other enzymes
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BB Purine analogues
     L01BB02 Mercaptopurine
      D04931  Mercaptopurine (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Pentosyltransferases
    HPRT1
     D04931  Mercaptopurine (INN)
Other DBs
CAS: 50-44-2
PubChem: 47206682
ChEBI: 50667
ChEMBL: CHEMBL1425
DrugBank: DB01033
PDB-CCD: PM6[PDBj]
LigandBox: D04931
NIKKAJI: J2.298E
LinkDB
KCF data

ATOM        10
            1   C8y C    23.8700  -16.9400
            2   C8y C    23.8700  -18.2700
            3   C8y C    24.9900  -16.3100
            4   N4x N    24.9900  -18.9700
            5   N5x N    26.1100  -16.9400
            6   S0  S    24.9900  -14.9800
            7   C8x C    26.1100  -18.2700
            8   N4x N    22.6051  -16.5290
            9   C8x C    21.8233  -17.6050
            10  N5x N    22.6051  -18.6810
BOND        11
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   7 2
            8     1   8 1
            9     8   9 1
            10    9  10 2
            11    2  10 1

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