Marvin  01200612252D          

 18 18  0  0  0  0            999 V2000
   -0.3842   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -0.0687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -1.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303    1.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987   -0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710   -0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276   -1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -0.4812    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -3.9566    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276   -0.4812    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -2.5276    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <ID>
CHEBI:16629

> <NAME>
4-amino-2-methyl-5-diphosphooxymethylpyrimidine

> <DEFINITION>
An  aminopyrimidine that is pyrimidin-4-amine substituted by a methyl group at position 2 and a diphosphooxymethyl group at position 5.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20308; CHEBI:11612; CHEBI:11953; CHEBI:19684; CHEBI:29079; CHEBI:1194

> <SYNONYM>
4-Amino-2-methyl-5-diphosphomethylpyrimidine; 2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate; (4-amino-2-methylpyrimidin-5-yl)methyl diphosphate

> <IUPAC_NAME>
(4-amino-2-methylpyrimidin-5-yl)methyl trihydrogen diphosphate

> <FORMULA>
C6H11N3O7P2

> <MASS>
299.11508

> <MONOISOTOPIC_MASS>
299.00722

> <CHARGE>
0

> <SMILES>
Cc1ncc(COP(O)(=O)OP(O)(O)=O)c(N)n1

> <INCHI>
InChI=1S/C6H11N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H,13,14)(H2,7,8,9)(H2,10,11,12)

> <INCHIKEY>
AGQJQCFEPUVXNK-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
763592

> <KEGG_COMPOUND_ACCESSION>
C04752

> <KNAPSACK_ACCESSION>
C00007609

> <METACYC_ACCESSION>
AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP

$$$$