69875265
  -OEChem-04182406572D

 45 47  0     1  0  0  0  0  0999 V2000
    2.8080    3.0869    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -0.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557    0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    2.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160    2.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    3.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    2.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559   -1.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559   -2.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968   -1.1697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -1.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -2.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -4.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -0.3965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8557    0.4115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2693    1.2216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3178    0.9142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0745   -0.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -0.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395   -2.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -3.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    0.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    1.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    0.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278   -1.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    1.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -0.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430   -0.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666    0.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -2.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    2.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3636   -0.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7309   -1.7862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -1.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -4.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -4.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    4.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    4.4617    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 15  1  0  0  0  0
  2 18  1  0  0  0  0
 16  3  1  1  0  0  0
  3 36  1  0  0  0  0
 17  4  1  1  0  0  0
  4 38  1  0  0  0  0
  5 20  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 22  2  0  0  0  0
 12 26  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  2  0  0  0  0
 14 25  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  6  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69875265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACHw8CcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(2-aminoethyl)-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)-5-(2-azanylethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19N6O7P/c13-2-1-12(18-5-17-7-10(14)15-4-16-11(7)18)9(20)8(19)6(25-12)3-24-26(21,22)23/h4-6,8-9,19-20H,1-3,13H2,(H2,14,15,16)(H2,21,22,23)/t6-,8-,9-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WDNKTAKJRONITP-WOUKDFQISA-N

> <PUBCHEM_XLOGP3_AA>
-6.6

> <PUBCHEM_EXACT_MASS>
390.10528396

> <PUBCHEM_MOLECULAR_FORMULA>
C12H19N6O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
390.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3(C(C(C(O3)COP(=O)(O)O)O)O)CCN)N

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

> <PUBCHEM_CACTVS_TPSA>
212

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.10528396

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  23  8
10  24  8
12  22  8
12  26  8
13  25  8
13  26  8
15  19  5
18  20  6
22  24  8
24  25  8
16  3  5
17  4  5
9  22  8
9  23  8

$$$$