445404
  -OEChem-05302104232D

 37 39  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
    4.8055    1.1746    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  3  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
    4.2690   -0.3925    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  1  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
    5.1350   -0.8925    0.0000 C   0  0  0  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
    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
    6.3919   -3.1477    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
    5.5250    1.7257    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
    4.4964    1.7120    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
    5.8026   -3.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845   -3.7370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9812   -2.9551    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 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 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  2  0  0  0  0
 11  6  1  1  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  2  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 22  1  0  0  0  0
 12 13  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 16  1  1  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
445404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCAAACBzhlgYHsBfMFgCoAQdxdACAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methyl-3H-purin-9-ium-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-7-methyl-3H-purin-9-ium-6-one

> <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]-7-methyl-3<I>H</I>-purin-9-ium-6-one

> <PUBCHEM_IUPAC_NAME>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-7-methyl-3H-purin-9-ium-6-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
OGHAROSJZRTIOK-KQYNXXCUSA-O

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
298.11514363

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N5O5+

> <PUBCHEM_MOLECULAR_WEIGHT>
298.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=[N+](C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=[N+](C2=C1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.11514363

> <PUBCHEM_TOTAL_CHARGE>
1

> <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  16  5
15  18  8
18  19  8
12  2  6
13  3  6
11  6  5
6  15  8
6  17  8
7  17  8
7  18  8
8  15  8
8  21  8
9  19  8
9  21  8

$$$$
