70639864
  -OEChem-05112409422D

 45 47  0     1  0  0  0  0  0999 V2000
    5.3548    2.8416    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9405   -0.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    3.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    2.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.1481    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4026    0.3401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9422    0.8374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    0.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    1.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    1.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4120    0.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2311    0.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183    1.5814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    1.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    1.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    3.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    4.7258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    5.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    4.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 39  1  0  0  0  0
 16  8  1  1  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 19  2  0  0  0  0
 10 24  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  2  0  0  0  0
 12 23  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  1  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 40  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70639864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYH8L9MFRCgQQZhZICAgC0REKABUCAoVBCDSAJAyEAfBAgPAALSACGwQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20N5O6P/c1-4-7-9(24-25(19,20)22-3)10(21-2)13(23-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13H,4H2,1-3H3,(H,19,20)(H2,14,15,16)/t7-,9?,10?,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JAURUSHIWZXVBX-QQNFCMCUSA-N

> <PUBCHEM_XLOGP3>
0

> <PUBCHEM_EXACT_MASS>
373.11512037

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20N5O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
373.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)OC)OP(=O)(O)OC

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

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.11512037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  19  8
10  24  8
11  23  8
11  24  8
15  17  5
19  21  8
21  23  8
13  3  3
14  4  3
16  8  5
8  19  8
8  20  8
9  20  8
9  21  8

$$$$