135501934
  -OEChem-05302104342D

 36 38  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
    6.4103   -2.1972    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
    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
    6.1346    1.1728    0.0000 C   0  0  1  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
    6.7238    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
    4.5981   -2.3925    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
    2.0000   -0.8925    0.0000 C   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
    6.1085    0.2669    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
    6.8321    3.3924    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
    9.8994    2.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2275    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
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  6  0  0  0
  2 28  1  0  0  0  0
 13  3  1  6  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
 12  6  1  1  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  1  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  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
M  END
> <PUBCHEM_COMPOUND_CID>
135501934

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYHsBfMFgCoAQdxdACAgC0XEKABUIGoVECDWApAyCAeQIgPAQLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-(methylamino)-1H-purin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-(methylamino)-1H-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-(methylamino)-1<I>H</I>-purin-6-one

> <PUBCHEM_IUPAC_NAME>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(methylamino)-1H-purin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-(methylamino)-1H-purin-6-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6-,7-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SLEHROROQDYRAW-KQYNXXCUSA-N

> <PUBCHEM_XLOGP3>
-1.5

> <PUBCHEM_EXACT_MASS>
297.10731860

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
297.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.10731860

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

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

$$$$
