4725
  -OEChem-10101305032D

 33 34  0     0  0  0  0  0  0999 V2000
    7.3239    3.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702    2.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811    1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0744    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910   -0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9842    0.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    0.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    0.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    0.9644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2734    1.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    2.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307    1.6342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -1.5341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5769    2.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    3.5341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQCAAADQjhlgYFsBfMEgCoAQdxdACAgC0XEKABUAGoVECAWAhAyCAUQIANAALAAGAgAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one

> <PUBCHEM_IUPAC_NAME>
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-9-[3-(hydroxymethyl)-4-oxidanyl-butyl]-3H-purin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-9-(4-hydroxy-3-methylol-butyl)-3H-purin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)

> <PUBCHEM_IUPAC_INCHIKEY>
JNTOCHDNEULJHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
253.117489

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
253.2578

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1CCC(CO)CO)NC(=NC2=O)N

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.117489

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
15  17  8
4  14  8
4  16  8
5  14  8
5  18  8
6  15  8
6  16  8
7  17  8
7  18  8

$$$$