135565649
 OpenBabel05082101102D

 37 38  0  0  1  0  0  0  0  0999 V2000
   10.1018    3.6118    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    9.8781    2.2153    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    0.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.0254    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6882    2.8017    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4645    1.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.8070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    0.9535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3947    1.7615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3919    0.1435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3452    1.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1552    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231    0.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    0.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7825    1.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    1.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.5507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100    2.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    1.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    3.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -1.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  1  0  0  0  0
  7 24  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13 25  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 35  1  0  0  0  0
 15 25  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16  4  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  1  0  0  0
 17  5  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  1  0  0  0
 18 11  1  0  0  0  0
 18 27  1  6  0  0  0
 19 20  1  0  0  0  0
 19 29  1  6  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  3   1   2   8  -1   9  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
135565649

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
586

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAIAAAgAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEABgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECDWApAyCAeQIgPAQLTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl phosphate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2-amino-6-oxo-1<I>H</I>-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

>  <PUBCHEM_IUPAC_NAME>
calcium;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;[(2R,3S,4R,5R)-5-(2-amino-6-keto-1H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O8P.Ca/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);/q;+2/p-2/t3-,5-,6-,9-;/m1./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
KAFMRSAFJZENBN-GWTDSMLYSA-L

>  <PUBCHEM_EXACT_MASS>
401.00494

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12CaN5O8P

>  <PUBCHEM_MOLECULAR_WEIGHT>
401.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)N=C(NC2=O)N.[Ca+2]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=C(NC2=O)N.[Ca+2]

>  <PUBCHEM_CACTVS_TPSA>
207

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.00494

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
18  11  5
11  21  8
11  22  8
12  22  8
12  23  8
13  21  8
13  25  8
14  24  8
14  25  8
19  20  5
21  23  8
23  24  8
16  4  6
17  5  6

$$$$
