97297
  -OEChem-05221323152D

 33 35  0     1  0  0  0  0  0999 V2000
    4.9889    2.9927    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    4.9889   -0.5178    0.0000 C   0  0  1  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
    4.9917   -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
    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
    5.4266   -0.0786    0.0000 H   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
    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
    5.8819    1.2374    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
    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
    3.4030    3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
 11  3  1  1  0  0  0
  3 28  1  0  0  0  0
 12  4  1  1  0  0  0
  4 29  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
 10  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  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 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  6  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAgAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAwCAAADBTjmwYtsN9MFgCgAhJnZACCgCkxAKAB2CAoRJiLOEJAyMEORAhPAALTQCDwMAIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-(4-amino-5-iodo-7-pyrrolo[2,3-d]pyrimidinyl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-(4-azanyl-5-iodanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WHSIXKUPQCKWBY-IOSLPCCCSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
391.998153

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13IN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.14979

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C2=C(N1C3C(C(C(O3)CO)O)O)N=CN=C2N)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CN=C2N)I

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.998153

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  6
15  17  8
16  18  8
17  18  8
17  19  8
11  3  5
12  4  5
10  6  6
6  15  8
6  16  8
7  15  8
7  20  8
8  19  8
8  20  8

$$$$