71125059
  -OEChem-04262416102D

 39 41  0     1  0  0  0  0  0999 V2000
    7.4595    2.9795    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405   -0.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495    2.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    3.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8731    3.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0459    2.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    0.3147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889   -0.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    0.8120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7523    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    4.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    0.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449    1.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    1.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0231    0.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486    1.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    3.7258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7834    4.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030    5.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    4.4968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  1  0  0  0  0
  5 23  1  0  0  0  0
  6 36  1  0  0  0  0
 14  8  1  6  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  6  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 22 33  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71125059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYH8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgNAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N5O6P/c1-20-23(18,19)21-3-6-2-7(17)11(22-6)16-5-15-8-9(12)13-4-14-10(8)16/h4-7,11,17H,2-3H2,1H3,(H,18,19)(H2,12,13,14)/t6-,7?,11+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HGDRUAPEHAEEGE-XGLFCGLISA-N

> <PUBCHEM_XLOGP3>
-1.8

> <PUBCHEM_EXACT_MASS>
345.08382024

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N5O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
345.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
COP(=O)(O)OCC1CC(C(O1)N2C=NC3=C(N=CN=C32)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COP(=O)(O)OC[C@H]1CC([C@H](O1)N2C=NC3=C(N=CN=C32)N)O

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.08382024

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  18  8
10  22  8
11  21  8
11  22  8
16  17  6
18  20  8
20  21  8
13  3  3
14  8  6
8  18  8
8  19  8
9  19  8
9  20  8

$$$$