64959
  -OEChem-05302104182D

 32 34  0     1  0  0  0  0  0999 V2000
    5.2686    0.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146   -0.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183    1.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8066    0.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8083    1.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8578    1.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5504    2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926   -0.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    0.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    1.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    1.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    2.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814   -0.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    1.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302    3.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
 12  2  1  1  0  0  0
  2 28  1  0  0  0  0
 13  3  1  1  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
 11  7  1  6  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  6  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64959

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgBgAAAHgAQCAAACBzhlgYFsBfMFgCoAQdxdACAgC0XEKABUAGoVECDWApAyCAeQIgPBSLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3<I>H</I>-purine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UBORTCNDUKBEOP-UUOKFMHZSA-N

> <PUBCHEM_XLOGP3>
-2.4

> <PUBCHEM_EXACT_MASS>
284.07568412

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
284.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.07568412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  19  8
10  20  8
14  15  6
16  18  8
18  19  8
12  2  5
13  3  5
11  7  6
7  16  8
7  17  8
8  16  8
8  20  8
9  17  8
9  18  8

$$$$
