102175
  -OEChem-05302104202D

 35 37  0     1  0  0  0  0  0999 V2000
    5.9405    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    3.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    2.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.4228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.6128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    2.2308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.9202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    3.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.6424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674    2.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  6  0  0  0
  2 27  1  0  0  0  0
 12  3  1  6  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
 11  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  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  1  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 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
349

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCAAACBzhlwYH8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-9-purinyl]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-[6-(methylamino)purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-[6-(methylamino)purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VQAYFKKCNSOZKM-IOSLPCCCSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
281.11240398

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
281.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.11240398

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

$$$$
