2022
  -OEChem-05231318302D

 27 28  0     0  0  0  0  0  0999 V2000
    7.3704    0.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702    2.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.2936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6596    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    1.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    0.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -1.0983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    2.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672    1.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    1.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2734    1.9326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5769    3.0983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2022

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
308

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsAAAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAEABgAAAHgAQCAAACAihlgYFsBfMFgCoAQdxdACAgC0XEKABUAGoVECBWAhASCAcAIAIAAJDAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one

> <PUBCHEM_IUPAC_NAME>
2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-9-(2-hydroxyethyloxymethyl)-3H-purin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)

> <PUBCHEM_IUPAC_INCHIKEY>
MKUXAQIIEYXACX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
225.086189

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
225.20464

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1COCCO)NC(=NC2=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1COCCO)NC(=NC2=O)N

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.086189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  13  8
4  12  8
4  9  8
5  14  8
5  9  8
6  11  8
6  12  8
7  13  8
7  14  8
9  11  8

$$$$