70605197
  -OEChem-05122415122D

 40 40  0     1  0  0  0  0  0999 V2000
    6.4504    3.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    5.0110    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.1439    2.9544    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.8055   -0.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515   -1.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552    0.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    2.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095    1.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430    4.2690    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4020    3.6248    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4988    3.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.8963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -3.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435   -0.6384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3452    0.3616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3919   -0.9458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3947    0.6723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0873    1.6239    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   -1.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -1.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    0.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    2.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183   -0.9764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212    0.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -2.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    2.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -5.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
 18  5  1  6  0  0  0
  5 33  1  0  0  0  0
 19  6  1  1  0  0  0
  6 34  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  1  0  0  0  0
  8 36  1  0  0  0  0
 20 12  1  6  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  2  0  0  0  0
 13 25  1  0  0  0  0
 14 23  2  0  0  0  0
 14 27  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  2  0  0  0  0
 16 26  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 27  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  6  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  2  0  0  0  0
M  CHG  4   2   1   3   1   9  -1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70605197

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvDIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzxlwcF+L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;[[(2S,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-hydroxy-methyl] phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;[[(2S,3S,4S,5R)-5-(2,6-diamino-9-purinyl)-3,4-dihydroxy-2-oxolanyl]-hydroxymethyl] phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;[[(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] phosphate

> <PUBCHEM_IUPAC_NAME>
disodium;[[(2S,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] phosphate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;[[(2S,3S,4S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-hydroxy-methyl] phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N6O8P.2Na/c11-6-2-7(15-10(12)14-6)16(1-13-2)8-4(18)3(17)5(23-8)9(19)24-25(20,21)22;;/h1,3-5,8-9,17-19H,(H2,20,21,22)(H4,11,12,14,15);;/q;2*+1/p-2/t3-,4-,5-,8+,9?;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
WTYXEZBROHHYRC-ZYVSEAETSA-L

> <PUBCHEM_EXACT_MASS>
422.03278696

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13N6Na2O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
422.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)C(O)OP(=O)([O-])[O-])O)O)N)N.[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)C(O)OP(=O)([O-])[O-])O)O)N)N.[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
238

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.03278696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  12  6
12  23  8
12  24  8
13  24  8
13  25  8
14  23  8
14  27  8
15  26  8
15  27  8
21  22  6
23  25  8
25  26  8
18  5  6
19  6  5
22  8  3

$$$$