KEGG   DRUG: MercaptopurineHelp
Entry
D04931                      Drug                                   

Name
Mercaptopurine (INN);
Mercaptopurine anhydrous;
Purinethol (TN)
Formula
C5H4N4S
Exact mass
152.0157
Mol weight
152.1771
Structure
Mol fileKCF fileDB search
Simcomp 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
Drug 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)
USP drug classification [BR:br08302]
 Antineoplastics
  Antimetabolites
   Mercaptopurine
    D04931  Mercaptopurine (INN)
 Immunological Agents
  Immune Suppressants
   Mercaptopurine
    D04931  Mercaptopurine (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Pentosyltransferases
    HPRT1
     D04931  Mercaptopurine (INN)
BRITE hierarchy
Other DBs
CAS: 50-44-2
PubChem: 47206682
ChEBI: 50667
ChEMBL: CHEMBL1425
DrugBank: DB01033
PDB-CCD: PM6[PDBj]
LigandBox: D04931
NIKKAJI: J2.298E
LinkDB All DBs
KCF data Show

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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