3580213
  -OEChem-04262420202D

 37 39  0     1  0  0  0  0  0999 V2000
    4.3211    3.6166    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -0.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -3.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651   -2.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    3.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.6382    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4026   -1.4482    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9917   -2.2562    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9422   -1.9456    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7523   -2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -0.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309   -2.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070   -2.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -3.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    1.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -1.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -3.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674   -2.4872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    3.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    2.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 22  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 20  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 21  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3580213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
444

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCAAADBTh2wYtsN9MFgCkAhJnZACCgCkxAKEB2CAoRJiLOEJAyMEORAhPAALTQCDwMAIIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-pyrrolo[2,3-d]pyrimidinecarbothioamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide

> <PUBCHEM_IUPAC_NAME>
4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-7-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-7-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15N5O4S/c13-9-6-4(10(14)22)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)21-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,22)(H2,13,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
XZOKDXWQSCIKCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.9

> <PUBCHEM_EXACT_MASS>
325.08447515

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
325.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N)C(=S)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N)C(=S)N

> <PUBCHEM_CACTVS_TPSA>
185

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.08447515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  3
16  18  8
17  19  8
18  19  8
18  20  8
12  3  3
13  4  3
11  6  3
6  16  8
6  17  8
7  16  8
7  22  8
8  20  8
8  22  8

$$$$