92919
  -OEChem-05302104192D

 39 41  0     1  0  0  0  0  0999 V2000
    7.6726    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    1.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4164    2.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    0.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1346    1.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7238    1.9808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6743    1.6702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4843    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    0.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    1.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2262    1.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319    2.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    2.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139   -1.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8321    3.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    2.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
 12  2  1  6  0  0  0
  2 29  1  0  0  0  0
 13  3  1  6  0  0  0
  3 31  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  2  0  0  0  0
 11  6  1  1  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 19  1  0  0  0  0
  7 32  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  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  1  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  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYHsBfMFgCoAQdxdACAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-(dimethylamino)-3H-purin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-(dimethylamino)-3H-purin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
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]-2-(dimethylamino)-3<I>H</I>-purin-6-one

> <PUBCHEM_IUPAC_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3H-purin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dimethylamino)-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-purin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-2-(dimethylamino)-3H-purin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RSPURTUNRHNVGF-IOSLPCCCSA-N

> <PUBCHEM_XLOGP3>
-2.1

> <PUBCHEM_EXACT_MASS>
311.12296866

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
311.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.12296866

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  20  8
12  2  6
13  3  6
11  6  5
6  16  8
6  17  8
7  16  8
7  19  8
8  17  8
8  18  8
9  19  8
9  20  8

$$$$
