5273534
  -OEChem-05302104252D

 31 33  0     1  0  0  0  0  0999 V2000
    5.9405   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -3.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651   -2.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -1.3278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917   -2.1358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422   -1.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523   -2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220   -1.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -2.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -2.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -2.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674   -2.3668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
  2 26  1  0  0  0  0
 11  3  1  1  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
 12  6  1  6  0  0  0
  6 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  6  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5273534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAICAAADBThmwYttN4IFgCiAhJnZACQhCsRoKAVUCAsTBSDHIJCyEAOxAgPCArTECDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxypyrazolo[3,4-d]pyrimidin-1-yl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxy-1-pyrazolo[3,4-d]pyrimidinyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-2-(hydroxymethyl)-5-(4-hydroxypyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxypyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-oxidanylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-(4-hydroxypyrazolo[3,4-d]pyrimidin-1-yl)-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,18)/t5-,6-,7-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KFQUAMTWOJHPEJ-DAGMQNCNSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
268.08076950

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
268.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NN(C2=C1C(=NC=N2)O)C3C(C(C(O3)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NN(C2=C1C(=NC=N2)O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.08076950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

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

$$$$
