139035001
  -OEChem-04242409032D

 69 75  0     1  0  0  0  0  0999 V2000
    6.1170    0.2962    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.3138   -1.0211    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.5894   -2.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191   -0.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553    0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468   -2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8960   -1.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7968    0.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813    0.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1604   -1.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    0.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2657   -0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243   -2.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1245    2.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -2.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4282    3.8338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998   -4.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9037    4.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -5.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109    5.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338    6.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -6.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053   -1.2914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0367    0.5421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6346   -1.9134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2277    1.1299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3898   -2.2246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8457    1.1299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7781   -2.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5367    2.0810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4150    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -3.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8165    3.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259   -1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6265    4.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -4.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5237    5.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -5.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008    5.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565   -1.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3490    0.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151   -1.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -1.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9427    0.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -2.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2552    2.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6924    1.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5007    0.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0315   -2.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077   -1.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820   -3.3390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2575    1.2358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0326   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4821    2.3869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    1.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1370   -2.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -5.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349    5.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700    6.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8997    5.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -6.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -6.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 30  1  0  0  0  0
  3 32  1  0  0  0  0
  4 29  1  0  0  0  0
  4 33  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 34  1  0  0  0  0
  8 28  1  0  0  0  0
  8 58  1  0  0  0  0
  9 35  1  0  0  0  0
 31 10  1  6  0  0  0
 10 59  1  0  0  0  0
 11 62  1  0  0  0  0
 12 63  1  0  0  0  0
 15 42  2  0  0  0  0
 32 16  1  1  0  0  0
 16 36  1  0  0  0  0
 16 38  1  0  0  0  0
 33 17  1  1  0  0  0
 17 37  1  0  0  0  0
 17 39  1  0  0  0  0
 18 38  2  0  0  0  0
 18 40  1  0  0  0  0
 19 39  2  0  0  0  0
 19 41  1  0  0  0  0
 20 36  1  0  0  0  0
 20 44  2  0  0  0  0
 21 37  2  0  0  0  0
 21 45  1  0  0  0  0
 22 42  1  0  0  0  0
 22 44  1  0  0  0  0
 22 64  1  0  0  0  0
 23 43  1  0  0  0  0
 23 45  2  0  0  0  0
 24 43  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 44  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 28  1  0  0  0  0
 26 32  1  0  0  0  0
 26 46  1  1  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  1  0  0  0
 28 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 34  1  0  0  0  0
 29 49  1  6  0  0  0
 30 35  1  0  0  0  0
 30 50  1  6  0  0  0
 31 33  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
 38 60  1  0  0  0  0
 39 61  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 45 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139035001

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7/AMAAAAAAAAAAAAAAAAAAWLEiQAsQAAAAAAAAFgB/gAAHgAQCCAACBzhlwYF8L/MFxCoQQdxdICAgC0XEKABUCGoVFCDWApAyGAeRIgPAQLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-9-[(1R,6R,8R,9R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-9-[(1R,6R,8R,9R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-9-[(1<I>R</I>,6<I>R</I>,8<I>R</I>,9<I>R</I>,10<I>S</I>,15<I>R</I>,17<I>R</I>)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3&lambda;<SUP>5</SUP>,12&lambda;<SUP>5</SUP>-diphosphatricyclo[13.2.1.0<SUP>6,10</SUP>]octadecan-17-yl]-1<I>H</I>-purin-6-one

> <PUBCHEM_IUPAC_NAME>
2-amino-9-[(1R,6R,8R,9R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[(1R,6R,8R,9R,10S,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-azanyl-1H-purin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-[(1R,6R,8R,9R,10S,15R,17R)-8-adenin-9-yl-3,9,12,18-tetrahydroxy-3,12-diketo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-amino-hypoxanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10?,11-,12-,13-,18-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XRILCFTWUCUKJR-WGKJRFPRSA-N

> <PUBCHEM_XLOGP3_AA>
-5.9

> <PUBCHEM_EXACT_MASS>
674.09995485

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N10O13P2

> <PUBCHEM_MOLECULAR_WEIGHT>
674.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OCC5C(C(C(O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5C([C@H]([C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O1)O)O)O

> <PUBCHEM_CACTVS_TPSA>
325

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
674.09995485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
31  10  6
32  16  5
16  36  8
16  38  8
33  17  5
17  37  8
17  39  8
18  38  8
18  40  8
19  39  8
19  41  8
20  36  8
20  44  8
21  37  8
21  45  8
22  42  8
22  44  8
23  43  8
23  45  8
26  46  5
27  47  5
29  49  6
30  50  6
36  40  8
37  41  8
40  42  8
41  43  8
28  8  3

$$$$
