6083
  -OEChem-05302104152D

 37 39  0     1  0  0  0  0  0999 V2000
    8.4752    2.5896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    3.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    2.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0615    1.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    3.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.3278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    2.1358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512    2.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    1.2136    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 30  1  0  0  0  0
 15  4  1  6  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  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 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  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 26  1  0  0  0  0
 17 18  1  1  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UDMBCSSLTHHNCD-KQYNXXCUSA-N

> <PUBCHEM_XLOGP3>
-3.5

> <PUBCHEM_EXACT_MASS>
347.06308480

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N5O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
347.22

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

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

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.06308480

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  23  8
12  22  8
12  23  8
17  18  5
19  21  8
21  22  8
14  3  6
15  4  6
16  9  5
9  19  8
9  20  8

$$$$
