70611787
  -OEChem-05052420122D

 36 38  0     1  0  0  0  0  0999 V2000
    8.4752    1.8234    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.3696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026    0.5617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.0590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.2484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.6454    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863    1.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    2.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1517    3.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512    2.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.4474    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  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
 14  3  1  6  0  0  0
  3 29  1  0  0  0  0
 15  4  1  1  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
 17 10  1  1  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 19  2  0  0  0  0
 12 23  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  1  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70611787

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAACCAACBzxlwct+L8MFxCgQRZnZICAgC0REqABUCA4dBCDWIJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2S,3S,4S,5R)-3,4-dihydroxy-5-purin-9-yl-tetrahydrofuran-2-yl]-hydroxy-methyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(9-purinyl)-2-oxolanyl]-hydroxymethyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]-hydroxymethyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2S,3S,4S,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]-hydroxymethyl] dihydrogen phosphate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N4O8P/c15-5-6(16)9(21-7(5)10(17)22-23(18,19)20)14-3-13-4-1-11-2-12-8(4)14/h1-3,5-7,9-10,15-17H,(H2,18,19,20)/t5-,6-,7-,9+,10?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WYQFXNJNMLCCER-SDFFSJINSA-N

> <PUBCHEM_XLOGP3_AA>
-3.2

> <PUBCHEM_EXACT_MASS>
348.04710038

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13N4O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
348.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)C(O)OP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)C(O)OP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
180

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.04710038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
17  10  5
10  19  8
10  20  8
11  20  8
11  21  8
12  19  8
12  23  8
13  22  8
13  23  8
16  18  5
19  21  8
21  22  8
14  3  6
15  4  5
18  6  3

$$$$