23663967
  -OEChem-05132417472D

 56 58  0     1  0  0  0  0  0999 V2000
    3.5000   -1.5724    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -2.4385    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1783   -2.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889   -0.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5289    0.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   -2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393   -0.2892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341    0.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908   -1.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -1.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1783   -1.2677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2320   -2.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7619   -2.0724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3660   -3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455   -1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2960   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8836    0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7351   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6857   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4300   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3805   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -0.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908   -1.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -3.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -2.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675   -3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -3.5474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1529   -3.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6787    1.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5143    1.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    2.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813    1.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557    0.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1187   -1.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    2.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    3.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    3.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3936   -1.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736   -1.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7220    0.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9420    0.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1879   -1.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9698   -0.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5731    0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
 17  5  1  1  0  0  0
  5 24  1  0  0  0  0
  6 20  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  2  0  0  0  0
 19 11  1  6  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  2  0  0  0  0
 13 28  1  0  0  0  0
 14 26  1  0  0  0  0
 14 28  2  0  0  0  0
 15 26  1  0  0  0  0
 15 30  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  6  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  1  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  CHG  2   2   1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23663967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vCIAAAAAAAAAAAAAAAAAAWJAAAAsSAAAAAAAAFgB+AAAHgAQACAACBzhlwYH+L/MFRCoQQfxfICAgC0REKABUCEoVBCDSBJAyEAfBAgPFQLSACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;butanoic acid [(4aR,6R,7R,7aR)-2-oxido-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;[(4<I>a</I><I>R</I>,6<I>R</I>,7<I>R</I>,7<I>a</I><I>R</I>)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4<I>a</I>,6,7,7<I>a</I>-tetrahydro-4<I>H</I>-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate

> <PUBCHEM_IUPAC_NAME>
sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxidanidyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;butyric acid [(4aR,6R,7R,7aR)-6-(6-butyramidopurin-9-yl)-2-keto-2-oxido-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N5O8P.Na/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);/q;+1/p-1/t10-,14-,15-,18-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
KRBZRVBLIUDQNG-JBVYASIDSA-M

> <PUBCHEM_EXACT_MASS>
491.11819399

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N5NaO8P

> <PUBCHEM_MOLECULAR_WEIGHT>
491.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4C(O3)COP(=O)(O4)[O-])OC(=O)CCC.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)[O-])OC(=O)CCC.[Na+]

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.11819399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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_NONSTANDARDBOND>
2  7  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  11  6
11  21  8
11  22  8
12  22  8
12  23  8
13  21  8
13  28  8
14  26  8
14  28  8
16  34  6
18  36  5
21  23  8
23  26  8
17  5  5

$$$$