70587123
  -OEChem-05072418172D

 33 35  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
    4.6783   -0.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0422    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
    2.8660   -3.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    3.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.3278    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
    4.9917    2.1358    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
    5.2619   -1.2374    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
    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
    8.4752    2.5896    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
    5.4266    0.0786    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
    6.4942    1.5427    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
    6.3070    2.8430    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
    5.8819   -1.2374    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
    3.4030   -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 14  1  0  0  0  0
 11  2  1  6  0  0  0
  2 28  1  0  0  0  0
 13  3  1  6  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
 12  5  1  1  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 21  3  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  1  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70587123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYF8L9MFgCwAQZhZACAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl cyanate

> <PUBCHEM_IUPAC_CAS_NAME>
cyanic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl cyanate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl cyanate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl cyanate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyanic acid [(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester

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

> <PUBCHEM_IUPAC_INCHIKEY>
WNJMUTMCBWTIPU-IOSLPCCCSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <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)C3C(C(C(O3)COC#N)O)O)N

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

> <PUBCHEM_CACTVS_TPSA>
152

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

$$$$