71444487
  -OEChem-04242419252D

 50 52  0     1  0  0  0  0  0999 V2000
    3.4116    3.3573    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    0.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -0.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7647    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190    2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    4.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -1.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -2.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2743   -2.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -2.6288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -4.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743   -3.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -0.3736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9529   -0.0662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9547    0.9338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0042    1.2445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6968    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2743   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -0.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058    0.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587    1.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    1.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    2.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195    2.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -0.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    2.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843   -1.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -3.2069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820   -3.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3569   -2.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666   -2.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -1.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -4.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3820   -4.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -4.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -4.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    4.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5843   -4.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5843   -3.3239    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 19  1  0  0  0  0
 17  3  1  1  0  0  0
  3 35  1  0  0  0  0
 18  4  1  1  0  0  0
  4 36  1  0  0  0  0
  5 20  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
 16  9  1  6  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 21  2  0  0  0  0
 10 23  1  0  0  0  0
 11 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 37  1  0  0  0  0
 12 22  2  0  0  0  0
 12 27  1  0  0  0  0
 13 25  1  0  0  0  0
 13 27  2  0  0  0  0
 14 25  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 28  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 17  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
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  6  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71444487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF8L/MFxCgQQZhZICAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-[6-amino-8-(3-aminopropylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-[6-amino-8-(3-aminopropylamino)-9-purinyl]-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-amino-8-(3-aminopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-[6-amino-8-(3-aminopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-[6-azanyl-8-(3-azanylpropylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-[6-amino-8-(3-aminopropylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22N7O7P/c14-2-1-3-16-13-19-7-10(15)17-5-18-11(7)20(13)12-9(22)8(21)6(27-12)4-26-28(23,24)25/h5-6,8-9,12,21-22H,1-4,14H2,(H,16,19)(H2,15,17,18)(H2,23,24,25)/t6-,8-,9-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VTFFYINLPPNZSF-WOUKDFQISA-N

> <PUBCHEM_XLOGP3>
-5.5

> <PUBCHEM_EXACT_MASS>
419.13183306

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22N7O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
419.33

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

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

> <PUBCHEM_CACTVS_TPSA>
224

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.13183306

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  21  8
10  23  8
12  22  8
12  27  8
13  25  8
13  27  8
19  20  6
22  23  8
23  25  8
17  3  5
18  4  5
16  9  6
9  21  8
9  22  8

$$$$