2724387
  -OEChem-04192419492D

 33 35  0     1  0  0  0  0  0999 V2000
    4.2690   -3.8284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    0.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515   -0.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552    1.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919   -0.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3435    0.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3452    1.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3947    1.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0873    2.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -0.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   -0.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    1.8467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    1.6429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065    2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    2.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183   -0.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -1.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212    1.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672    3.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
 12  3  1  1  0  0  0
  3 27  1  0  0  0  0
 13  4  1  1  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
 11  6  1  6  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  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 21  1  0  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 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2724387

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgQQCAAACBzh1gYFsBfMFgCkAQZhZACAgC0REKABUAAoVACDWAJAyAAeQAAPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purine-6-thione

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purine-6-thione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-9-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3<I>H</I>-purine-6-thione

> <PUBCHEM_IUPAC_NAME>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-purine-6-thione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purine-6-thione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5-,6-,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OTDJAMXESTUWLO-UUOKFMHZSA-N

> <PUBCHEM_XLOGP3>
-1.2

> <PUBCHEM_EXACT_MASS>
299.06882509

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
299.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=S)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=NC2=S)N

> <PUBCHEM_CACTVS_TPSA>
170

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.06882509

> <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>
14  15  6
16  18  8
18  19  8
12  3  5
13  4  5
11  6  6
6  16  8
6  17  8
7  16  8
7  20  8
8  17  8
8  18  8
9  19  8
9  20  8

$$$$