68949807
  -OEChem-05082412122D

 47 50  0     1  0  0  0  0  0999 V2000
    4.0384    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    1.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    2.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    3.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856   -0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5781    1.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    2.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0401    1.7136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7969   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321    2.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2022   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964   -1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181   -2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606    1.7628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    2.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -0.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144   -0.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    2.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    1.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    3.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -1.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    3.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181   -2.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   -3.3238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637   -3.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4021   -0.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    0.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6624    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  1  0  0  0
  2 35  1  0  0  0  0
 13  3  1  1  0  0  0
  3 37  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7 18  2  0  0  0  0
  7 27  1  0  0  0  0
  8 21  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  2  0  0  0  0
 10 23  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  6  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68949807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgAQCAAADByhnwY18L9MFgCgAyZjZACCgC0xEqAJ2CAodJiLeCLA2dGeZAhv0APbyCfw8PcOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5R)-2-[(2-aminophenyl)methyl]-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-[(2-aminophenyl)methyl]-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-[(2-aminophenyl)methyl]-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5R)-2-[(2-aminophenyl)methyl]-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5R)-2-[(2-aminophenyl)methyl]-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5R)-2-adenin-9-yl-2-(2-aminobenzyl)-5-methylol-tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N6O4/c18-10-4-2-1-3-9(10)5-17(14(26)13(25)11(6-24)27-17)23-8-22-12-15(19)20-7-21-16(12)23/h1-4,7-8,11,13-14,24-26H,5-6,18H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KAKNTJDDRSZHOK-LSCFUAHRSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
372.15460314

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CC2(C(C(C(O2)CO)O)O)N3C=NC4=C(N=CN=C43)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C[C@@]2([C@@H]([C@@H]([C@H](O2)CO)O)O)N3C=NC4=C(N=CN=C43)N)N

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.15460314

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
11  15  5
14  16  6
17  21  8
17  22  8
18  20  8
12  2  5
20  23  8
21  24  8
22  25  8
24  26  8
25  26  8
13  3  5
5  18  8
5  19  8
6  19  8
6  20  8
7  18  8
7  27  8
9  23  8
9  27  8

$$$$