187790
  -OEChem-05302104212D

 32 34  0     1  0  0  0  0  0999 V2000
    7.3435    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    0.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8055    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3947    1.9808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3452    1.6702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1552    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    0.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    0.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    2.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    1.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100    2.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -1.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    3.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703    2.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 12  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  2  0  0  0  0
 10  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
187790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYFsBfMFgCoAQdxdACAgC0XEKABUAGoVECBWApAyCAeQIAPAALDAGCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YKBGVTZYEHREMT-KVQBGUIXSA-N

> <PUBCHEM_XLOGP3>
-1.3

> <PUBCHEM_EXACT_MASS>
267.09675391

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
267.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)O

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.09675391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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
12  2  6
10  5  5
5  15  8
5  16  8
6  15  8
6  19  8
7  16  8
7  17  8
8  18  8
8  19  8

$$$$
