50942
  -OEChem-04232421592D

 33 35  0     0  0  0  0  0  0999 V2000
    7.2418    2.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754    0.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4423    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441    2.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528    2.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372    2.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0323    1.5430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgBgAAAHgAAAAAACAjxlgcHuBcMFACoAQdxdACAgC0XEKABUAGoVECTSAhASCA3AIgIByLWAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HWXIGFIVGWUZAO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.9

> <PUBCHEM_EXACT_MASS>
266.10150494

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
266.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3

> <PUBCHEM_CACTVS_TPSA>
76.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.10150494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  12  8
11  15  8
5  11  8
5  16  8
6  12  8
6  17  8
7  15  8
7  17  8
8  12  8
8  16  8

$$$$