Marvin  09301317102D          

 17 18  0  0  0  0            999 V2000
    7.4277   -5.8514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -6.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -7.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -7.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414   -7.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556   -7.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   -7.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708   -6.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8566   -5.8523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419   -6.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262   -8.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2846   -7.5031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2840   -8.3281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5693   -8.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9983   -8.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9992   -7.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987   -5.8506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
  7 12  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <ID>
CHEBI:74688

> <NAME>
orinapterin

> <DEFINITION>
A biopterin that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6.

> <STAR>
3

> <SYNONYM>
ciliapterin; 6-(L-threo-1,2-dihydroxypropyl)-pterin

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

> <FORMULA>
C9H11N5O3

> <MASS>
237.21530

> <MONOISOTOPIC_MASS>
237.08619

> <CHARGE>
0

> <SMILES>
C[C@H](O)[C@@H](O)c1cnc2[nH]c(N)nc(=O)c2n1

> <INCHI>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6+/m0/s1

> <INCHIKEY>
LHQIJBMDNUYRAM-BBIVZNJYSA-N

> <CAS_REGISTRY_NUMBER>
13039-82-2

> <METACYC_ACCESSION>
CPD-15311

> <PUBMED_CITATION>
1329838; 1782220

$$$$