CDK     0325211351

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    0.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    0.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    3.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7476    3.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    3.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639    4.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    4.9628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    4.9628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    3.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    4.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    4.9693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  2  0  0  0  0 
  6 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
  8 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  6  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 17 20  2  0  0  0  0 
 18 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:167744

> <NAME>
Trimethoprim impurity c

> <STAR>
2

> <IUPAC_NAME>
(2,4-diaminopyrimidin-5-yl)-(3,4,5-trimethoxyphenyl)methanol

> <FORMULA>
C14H18N4O4

> <MASS>
306.322

> <MONOISOTOPIC_MASS>
306.13281

> <CHARGE>
0

> <SMILES>
O(C1=C(OC)C=C([C@H](O)C2=C(N=C(N)N=C2)N)C=C1OC)C

> <INCHI>
InChI=1S/C14H18N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6,11,19H,1-3H3,(H4,15,16,17,18)/t11-/m0/s1

> <INCHIKEY>
ZQRSRBQVQNNQKD-NSHDSACASA-N

> <CAS_REGISTRY_NUMBER>
29606-06-2

> <CHEMIDPLUS>
29606-06-2

$$$$