121887
  -OEChem-05102422372D

 47 49  0     1  0  0  0  0  0999 V2000
    5.9134    1.6098    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.2765    3.3034    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.6395    4.9970    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -1.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146   -2.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6183   -0.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208    0.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061    2.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650    1.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469    4.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    3.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0185    2.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    5.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    5.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    4.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -5.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8066   -2.3460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8083   -1.3460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8550   -2.6534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8578   -1.0353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5504   -0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -4.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595   -2.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602   -1.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926   -3.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -0.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695    0.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025   -0.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814   -2.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -1.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -4.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250    1.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    3.7833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7478    6.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511    4.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
 23  5  1  1  0  0  0
  5 39  1  0  0  0  0
 24  6  1  1  0  0  0
  6 40  1  0  0  0  0
  7 27  1  0  0  0  0
  9 44  1  0  0  0  0
 10 31  2  0  0  0  0
 12 32  2  0  0  0  0
 14 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 25  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 28  1  0  0  0  0
 20 32  1  0  0  0  0
 20 42  1  0  0  0  0
 21 29  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 26  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  6  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 30  2  0  0  0  0
 29 41  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
912

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAMAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgBgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECDWApAyCAeQIgPBSLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[(2R,3S,4R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[[(2R,3S,4R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[(2<I>R</I>,3<I>S</I>,4<I>R</I>)-5-(2,6-dioxo-3<I>H</I>-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[[(2R,3S,4R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[(2R,3S,4R)-5-[2,6-bis(oxidanylidene)-3H-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[(2R,3S,4R)-5-(2,6-diketo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CAEFEWVYEZABLA-LZGMGDPASA-N

> <PUBCHEM_XLOGP3>
-6.2

> <PUBCHEM_EXACT_MASS>
523.97467678

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15N4O15P3

> <PUBCHEM_MOLECULAR_WEIGHT>
524.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
286

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
523.97467678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
25  19  3
19  28  8
19  29  8
20  28  8
20  32  8
21  29  8
21  30  8
22  31  8
22  32  8
26  27  6
28  30  8
30  31  8
23  5  5
24  6  5

$$$$