71444956
  -OEChem-05102417112D

 43 45  0     1  0  0  0  0  0999 V2000
    8.4752    1.9728    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.5191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026    0.7111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    1.2084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.0990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    3.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    4.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    1.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    2.7234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    3.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    4.3548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568    4.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    3.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512    2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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 17  1  0  0  0  0
 14  3  1  6  0  0  0
  3 21  1  0  0  0  0
 15  4  1  6  0  0  0
  4 32  1  0  0  0  0
  5 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
 17  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 22  1  0  0  0  0
 11 19  2  0  0  0  0
 11 25  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  2  0  0  0  0
 13 24  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  1  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71444956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYH8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxy-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-ethoxy-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-ethoxy-4-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N5O7P/c1-2-22-9-6(3-23-25(19,20)21)24-12(8(9)18)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,2-3H2,1H3,(H2,13,14,15)(H2,19,20,21)/t6-,8-,9-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QFLXZMJJEPZGFZ-WOUKDFQISA-N

> <PUBCHEM_XLOGP3>
-2.6

> <PUBCHEM_EXACT_MASS>
375.09438493

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N5O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
375.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O

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

> <PUBCHEM_CACTVS_TPSA>
175

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.09438493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  22  8
11  19  8
11  25  8
12  24  8
12  25  8
16  18  5
19  22  8
22  24  8
14  3  6
15  4  6
17  9  5
9  19  8
9  20  8

$$$$