73318
  -OEChem-04252403082D

 33 35  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
    7.6648   -1.3924    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
    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  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
    6.5030    3.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -2.7865    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 11  1  0  0  0  0
  1 14  1  0  0  0  0
 13  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  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 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAASIAAAAgAAAAAAAAAEAAAAAAHgAQCAAACBzhgAYBAAPABgCoAAVQdACAAAEAAAABAACIAECBUAIAgCAeQAAPBwIDAECwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3,7-dihydropurine-6,8-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]-3,7-dihydropurine-6,8-dione

> <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]-3,7-dihydropurine-6,8-dione

> <PUBCHEM_IUPAC_NAME>
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-6,8-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-3,7-dihydropurine-6,8-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-3,7-dihydropurine-6,8-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HCAJQHYUCKICQH-VPENINKCSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
283.09166853

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
283.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C3=C(C(=O)N=C(N3)N)NC2=O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)N=C(N3)N)NC2=O)CO)O

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.09166853

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
14  15  5
16  18  8
18  19  8
13  2  6
11  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

$$$$