70691284
  -OEChem-04262407452D

 66 71  0     1  0  0  0  0  0999 V2000
    8.4752    1.2139    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -0.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586    1.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2018    3.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2720    4.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    1.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5478    2.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0767    1.9714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9282    4.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6237    4.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7782    3.3197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    0.7602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0098    2.9784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    0.4495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026   -0.0478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0081    1.9784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9614    3.2858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5478    2.4757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7523    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1328    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1300    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0828    2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    3.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6737    4.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4569    2.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    0.5051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1040    1.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5237    3.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -1.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8283    1.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    1.4673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8504    0.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    0.9605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    2.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2677    4.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    0.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8580    4.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9364    1.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084   -0.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5469    5.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2404    3.7329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9050    2.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
 22  4  1  6  0  0  0
  4 54  1  0  0  0  0
 23  5  1  1  0  0  0
  5 55  1  0  0  0  0
 25  6  1  1  0  0  0
  6 56  1  0  0  0  0
 27  7  1  6  0  0  0
  7 57  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 60  1  0  0  0  0
 28 12  1  1  0  0  0
 12 32  1  0  0  0  0
 12 34  1  0  0  0  0
 29 13  1  1  0  0  0
 13 33  1  0  0  0  0
 13 35  1  0  0  0  0
 14 34  2  0  0  0  0
 14 36  1  0  0  0  0
 15 35  2  0  0  0  0
 15 37  1  0  0  0  0
 16 32  2  0  0  0  0
 16 40  1  0  0  0  0
 17 33  2  0  0  0  0
 17 41  1  0  0  0  0
 18 38  1  0  0  0  0
 18 40  2  0  0  0  0
 19 39  1  0  0  0  0
 19 41  2  0  0  0  0
 20 38  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 39  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 24 30  1  1  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 31  1  6  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 40 61  1  0  0  0  0
 41 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70691284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
910

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7/AIAAAAAAAAAAAAAAAAAAWLEiQAsWAAAAAAAAFgB/gAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl [(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4S,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4S,5S)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N10O10P/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(39-19)1-37-41(35,36)38-2-8-12(32)14(34)20(40-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13+,14+,19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BHANORHBGGAOIV-ODPFNJTQSA-N

> <PUBCHEM_XLOGP3>
-5

> <PUBCHEM_EXACT_MASS>
596.14927403

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N10O10P

> <PUBCHEM_MOLECULAR_WEIGHT>
596.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OC[C@@H]4[C@H]([C@@H]([C@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N

> <PUBCHEM_CACTVS_TPSA>
294

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.14927403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
28  12  5
12  32  8
12  34  8
29  13  5
13  33  8
13  35  8
14  34  8
14  36  8
15  35  8
15  37  8
16  32  8
16  40  8
17  33  8
17  41  8
18  38  8
18  40  8
19  39  8
19  41  8
24  30  5
26  31  6
32  36  8
33  37  8
36  38  8
37  39  8
22  4  6
23  5  5
25  6  5
27  7  6

$$$$