70587122
  -OEChem-05142400492D

 33 35  0     1  0  0  0  0  0999 V2000
    4.0384    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    1.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    2.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    3.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049   -0.7755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5781    1.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    2.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0401    1.7136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2321    2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    1.7628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    2.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    2.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    1.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091    3.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    3.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6624    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 27  1  0  0  0  0
 13  3  1  1  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 16  2  0  0  0  0
  7 21  1  0  0  0  0
  8 17  3  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  1  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 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70587122

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACByhlwYF8L9MFgCwBQZhZACAgC0REKABUCAoVBCD2AJAyEAeRAgPAALTACnwcAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-adenin-9-yl-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N6O4/c12-2-11(8(20)7(19)5(1-18)21-11)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,18-20H,1H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
APKYEXNSWQWOKS-IOSLPCCCSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
292.09200289

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
292.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3(C(C(C(O3)CO)O)O)C#N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N)N

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.09200289

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  17  5
14  15  6
16  19  8
19  20  8
12  2  5
13  3  5
5  16  8
5  18  8
6  18  8
6  19  8
7  16  8
7  21  8
9  20  8
9  21  8

$$$$