70679354
  -OEChem-04262417332D

 54 58  0     1  0  0  0  0  0999 V2000
    7.6651    1.6512    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405    0.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780    1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734    2.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568    0.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0569    3.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    0.9758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.1658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    1.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    1.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880    1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3008    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0555    1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433    2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1117    3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4622    0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6378    2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4568    0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0445    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    0.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    2.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9532    0.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7461    0.9895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    2.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9428    2.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6101    3.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099    3.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2475    3.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0978    0.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0022    2.9038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7089    0.1133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6611    1.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
 18  3  1  6  0  0  0
 15  4  1  6  0  0  0
  4 38  1  0  0  0  0
 17  5  1  1  0  0  0
  5 39  1  0  0  0  0
  6 23  1  0  0  0  0
  7 47  1  0  0  0  0
 16  9  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 28  1  0  0  0  0
 12 22  1  0  0  0  0
 12 28  2  0  0  0  0
 13 27  1  0  0  0  0
 13 29  1  0  0  0  0
 13 48  1  0  0  0  0
 14 22  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 32  1  0  0  0  0
 30 49  1  0  0  0  0
 31 33  1  0  0  0  0
 31 52  1  0  0  0  0
 32 33  2  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAIAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQCCAADBzxnwc9+P/NlxCgQzZnZICCgC0xEqAJ2aA4dJibeOLA2dGeZAhv0APfyCfw0OMOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] 2-(1<I>H</I>-indol-3-yl)ethyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S,3R,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N6O7P/c20-16-13-17(23-8-22-16)25(9-24-13)18-14(26)15(27)19(31-18)32-33(28,29)30-6-5-10-7-21-12-4-2-1-3-11(10)12/h1-4,7-9,14-15,18-19,21,26-27H,5-6H2,(H,28,29)(H2,20,22,23)/t14-,15-,18-,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OLRAQXYDQRFQTA-RGCFKVTRSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <PUBCHEM_EXACT_MASS>
476.12093403

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N6O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
476.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCOP(=O)(O)OC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCOP(=O)(O)O[C@H]3[C@@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O

> <PUBCHEM_CACTVS_TPSA>
191

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.12093403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  20  8
10  21  8
11  19  8
11  28  8
12  22  8
12  28  8
13  27  8
13  29  8
19  21  8
21  22  8
25  26  8
25  29  8
26  27  8
26  30  8
27  31  8
18  3  6
30  32  8
31  33  8
32  33  8
15  4  6
17  5  5
16  9  5
9  19  8
9  20  8

$$$$