16229
  -OEChem-06181323552D

 55 57  0     1  0  0  0  0  0999 V2000
    3.7320    0.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    3.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.7789    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -2.1331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.9378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    2.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    2.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -3.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -3.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    0.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    0.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   -0.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -0.5225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    2.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    2.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127    3.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    3.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763    3.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796    4.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    3.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -2.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -1.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -4.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -2.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6044    3.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -4.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3 20  1  0  0  0  0
  3 54  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAACAAADAjhnwYzsJcMEgCoAydydACCgC0nEKAJ2AG4VMiKeCrA2TGUIIgohyLYiGcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-8-(phenylmethyl)purine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-8-(phenylmethyl)purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethyl-xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VVUYEFBRTFASAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
385.21139

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
385.46008

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3)CCO

> <PUBCHEM_CACTVS_TPSA>
81.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.21139

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  15  8
19  24  8
19  25  8
24  26  8
25  27  8
26  28  8
27  28  8
4  11  8
4  12  8
6  13  8
6  18  8
7  12  8
7  13  8
8  15  8
8  18  8

$$$$