Marvin  02031113352D          

 18 19  0  0  1  0            999 V2000
    6.9309  -16.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3599  -14.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9309  -16.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2169  -14.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5029  -16.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6459  -15.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7889  -15.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3599  -16.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7889  -16.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6449  -15.5131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3599  -15.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5029  -15.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6449  -16.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0739  -16.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0739  -15.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3599  -15.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9309  -15.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2169  -15.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  2  0  0  0  0
 12 18  1  0  0  0  0
 10 16  1  0  0  0  0
 13 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14  8  1  0  0  0  0
  8 13  2  0  0  0  0
  7 15  1  0  0  0  0
  7 12  2  0  0  0  0
  6 17  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5  9  2  0  0  0  0
 18  4  1  6  0  0  0
 17  3  1  6  0  0  0
  2 16  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <ID>
CHEBI:49751

> <NAME>
D-monapterin

> <DEFINITION>
A neopterin in which the 1,2,3-trihydroxypropyl side-chain is in 1S,2S configuration.

> <STAR>
3

> <SYNONYM>
D-MONAPTERIN

> <IUPAC_NAME>
2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]pteridin-4(3H)-one

> <FORMULA>
C9H11N5O4

> <MASS>
253.21470

> <MONOISOTOPIC_MASS>
253.08110

> <CHARGE>
0

> <SMILES>
Nc1nc2ncc(nc2c(=O)[nH]1)[C@H](O)[C@@H](O)CO

> <INCHI>
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m0/s1

> <INCHIKEY>
BMQYVXCPAOLZOK-NJGYIYPDSA-N

> <REAXYS_REGISTRY_NUMBER>
11201765

> <PDBECHEM_ACCESSION>
MPU

> <PUBMED_CITATION>
1524209; 1782220; 5800422

$$$$