445040
  -OEChem-05302104232D

 28 29  0     1  0  0  0  0  0999 V2000
    7.7953   -1.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.6660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6671   -0.1694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9350   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610   -0.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647   -0.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2909    0.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733    1.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509    0.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    1.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -1.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 25  1  0  0  0  0
 10  2  1  6  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAAsQAAAAAAAAACBgAAAHgAQCAAACBzhlgYvsBLIEgCoARd3dASAgC03EiABUAG4fEiDdEpA2SCUQIAOwAPRUGAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-6-[(1<I>R</I>,2<I>S</I>)-1,2-dihydroxypropyl]-1<I>H</I>-pteridin-4-one

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-6-[(1R,2S)-1,2-bis(oxidanyl)propyl]-1H-pteridin-4-one

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

> <PUBCHEM_IUPAC_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

> <PUBCHEM_IUPAC_INCHIKEY>
LHQIJBMDNUYRAM-DZSWIPIPSA-N

> <PUBCHEM_XLOGP3_AA>
-2.4

> <PUBCHEM_EXACT_MASS>
237.08618923

> <PUBCHEM_MOLECULAR_FORMULA>
C9H11N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
237.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@@H](C1=CN=C2C(=N1)C(=O)N=C(N2)N)O)O

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
237.08618923

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
11  15  8
13  14  8
13  16  8
10  2  6
4  11  8
4  13  8
5  14  8
5  15  8
6  14  8
6  17  8
7  16  8
7  17  8

$$$$
