439530
  -OEChem-08092309012D

 63 66  0     1  0  0  0  0  0999 V2000
    4.4026   -0.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -2.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    1.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    1.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    0.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.3372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    1.2893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -0.4699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9405   -1.4699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917   -0.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -1.7773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6844    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    1.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4595    1.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -4.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0639    4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0796    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8740    4.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8896    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7868    4.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4940    6.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -0.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -1.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -2.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182   -0.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    1.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   -1.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9617    2.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    2.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    0.6725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    1.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980    4.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    2.2536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -6.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102    5.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4556    3.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1107    6.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4303    6.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8773    5.9688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 14  2  1  1  0  0  0
  2 42  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 19  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
 16  6  1  6  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
 13  7  1  1  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  2  0  0  0  0
 21 10  1  6  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  6  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  0  0  0  0
 28 32  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgAQCAAADDzhnwY39r/MFgCoAydzdACCiC0xMKAJ2KGuXJiPfjLE+VufdCgv1hPbqCf4+KKOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9-purinyl]-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]-3-(4-methoxyphenyl)propanamide

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

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RXWNCPJZOCPEPQ-NVWDDTSBSA-N

> <PUBCHEM_XLOGP3>
0

> <PUBCHEM_EXACT_MASS>
471.22301705

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29N7O5

> <PUBCHEM_MOLECULAR_WEIGHT>
471.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.22301705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
21  10  6
12  24  8
12  26  8
15  17  6
18  22  8
14  2  5
22  24  8
25  27  8
25  28  8
27  31  8
28  32  8
31  33  8
32  33  8
16  6  6
6  18  8
6  20  8
13  7  5
8  20  8
8  22  8
9  18  8
9  26  8

$$$$
