70634574
  -OEChem-05092413162D

 41 43  0     1  0  0  0  0  0999 V2000
    8.4752    2.5712    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    5.9405    0.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    1.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880    2.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    3.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9209    2.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2137    1.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.3094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9917    2.1174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889    0.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9422    1.8067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    2.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1109    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.8623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    3.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7528    3.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4869    2.6742    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  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 15  3  1  6  0  0  0
  3 33  1  0  0  0  0
 16  4  1  6  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  6 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 41  1  0  0  0  0
  9 26  2  0  0  0  0
 17 10  1  1  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  2  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  1  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
70634574

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAACBzhlwYF+L9MFxCoQQbxbIKAgC0REKABUCBoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-(carboxymethoxy)-oxo-phosphonium

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-(carboxymethoxy)-oxophosphonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(carboxymethoxy)-oxophosphanium

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(carboxymethoxy)-oxophosphanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-(2-hydroxy-2-oxoethyloxy)-oxidanylidene-phosphanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-(carboxymethoxy)-keto-phosphonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(21)8(20)5(25-12)1-23-26(22)24-2-6(18)19/h3-5,8-9,12,20-21H,1-2H2,(H2-,13,14,15,18,19)/p+1/t5-,8-,9-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ASJXBZADFAKPKB-JJNLEZRASA-O

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
388.06582445

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15N5O8P+

> <PUBCHEM_MOLECULAR_WEIGHT>
388.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO[P+](=O)OCC(=O)O)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P+](=O)OCC(=O)O)O)O)N

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.06582445

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
17  10  5
10  20  8
10  21  8
11  21  8
11  22  8
12  20  8
12  24  8
13  23  8
13  24  8
18  19  5
20  22  8
22  23  8
15  3  6
16  4  6

$$$$