119055
  -OEChem-05302104202D

 30 31  0     1  0  0  0  0  0999 V2000
    7.7953    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -1.3755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    0.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    0.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9350    0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.1867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6709   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    0.9913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459   -0.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    0.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -1.9954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509   -0.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733   -1.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2909   -0.8109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310    1.9954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 27  1  0  0  0  0
 12  2  1  1  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  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 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAHgAQCAAACBzhgAYDAALAAgCoAQVwdASAAAEAAAABAIC4AECBUAIAgAAEQAAOAAIBAEAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-6-[(1<I>R</I>,2<I>S</I>)-1,2-dihydroxypropyl]-7,8-dihydro-1<I>H</I>-pteridin-4-one

> <PUBCHEM_IUPAC_NAME>
2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-6-[(1R,2S)-1,2-bis(oxidanyl)propyl]-7,8-dihydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FEMXZDUTFRTWPE-DZSWIPIPSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
239.10183929

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
239.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=NC2=C(NC1)NC(=NC2=O)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@@H](C1=NC2=C(NC1)NC(=NC2=O)N)O)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.10183929

> <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  5
13  14  8
14  16  8
12  2  5
6  13  8
6  17  8
7  16  8
7  17  8

$$$$
