44257
  -OEChem-02281210082D

 32 33  0     1  0  0  0  0  0999 V2000
    4.2690   -1.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7494   -1.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610    1.3624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.6723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7610   -0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    0.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    0.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7538    1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    1.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288    1.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 28  1  0  0  0  0
 12  2  1  1  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  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 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  6  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44257

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAHgAQCAAACDzhgAYDAALAAgCoAAVQdACAAAEAAAABAICIAECDUAIAgCAUQAAOEAKRAEAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_NAME>
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-2-azanyl-6-[(1R,2S)-1,2-bis(oxidanyl)propyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FNKQXYHWGSIFBK-RPDRRWSUSA-N

> <PUBCHEM_XLOGP3_AA>
-1.9

> <PUBCHEM_EXACT_MASS>
241.117489

> <PUBCHEM_MOLECULAR_FORMULA>
C9H15N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
241.2471

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
241.117489

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
17

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
13  14  8
13  16  8
12  2  5
6  14  8
6  17  8
7  16  8
7  17  8
9  18  6

$$$$