24871279
  -OEChem-05072408302D

 59 60  0     1  0  0  0  0  0999 V2000
    1.5000    2.5578    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4238    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.1783    2.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    4.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    3.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    2.5578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0000    1.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    5.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5289    0.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   10.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    3.0578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    3.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9908    2.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.5578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1783    3.8625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7619    3.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2320    2.5578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3660    4.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211    5.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    6.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    7.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746    8.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7351    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6857    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4300    1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3805    1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    4.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    3.9587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0436    3.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220    1.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    4.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    4.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    4.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6787    6.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143    6.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9170    7.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814    6.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1187    2.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639    8.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    8.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    8.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1736    2.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3936    2.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420    0.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7220    0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5731    0.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9698    1.6848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1879    2.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0218   11.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480   11.0993    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 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
 18  5  1  1  0  0  0
  5 24  1  0  0  0  0
  6 21  1  0  0  0  0
  9 24  2  0  0  0  0
 10 31  2  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 19 12  1  6  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 23  2  0  0  0  0
 13 25  1  0  0  0  0
 14 22  2  0  0  0  0
 14 29  1  0  0  0  0
 15 27  1  0  0  0  0
 15 29  2  0  0  0  0
 16 27  1  0  0  0  0
 16 31  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  6  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  1  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 28 30  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  CHG  2   2   1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24871279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vCIAAAAAAAAAAAAAAAAAAWJAAAAsSAAAAAAAAFgB+AAAHgAQCCAADRzxlwcH+L/MFRCoQQfxfICAgC0REKABUCEoVBCTSBBAyEAfBAgNFQLWACBgAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(4aS,5R,6R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl] butanoate;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;butanoic acid [(4aS,5R,6R,7aR)-2-oxido-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphorin-5-yl] ester;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;[(4<I>a</I><I>S</I>,5<I>R</I>,6<I>R</I>,7<I>a</I><I>R</I>)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4<I>a</I>,5,6,7<I>a</I>-tetrahydro-4<I>H</I>-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl] butanoate;hydrate

> <PUBCHEM_IUPAC_NAME>
sodium;[(4aS,5R,6R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl] butanoate;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(4aS,5R,6R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxidanidyl-2-oxidanylidene-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl] butanoate;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;butyric acid [(4aS,5R,6R,7aR)-6-(6-butyramidopurin-9-yl)-2-keto-2-oxido-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphorin-5-yl] ester;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N5O8P.Na.H2O/c1-3-5-11(24)22-15-13-16(20-8-19-15)23(9-21-13)17-14(29-12(25)6-4-2)10-7-28-32(26,27)31-18(10)30-17;;/h8-10,14,17-18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);;1H2/q;+1;/p-1/t10-,14+,17+,18+;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
ASUSWJVFSJFICF-SNZQVKEJSA-M

> <PUBCHEM_EXACT_MASS>
509.12875867

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25N5NaO9P

> <PUBCHEM_MOLECULAR_WEIGHT>
509.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4COP(=O)(OC4O3)[O-])OC(=O)CCC.O.[Na+]

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

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.12875867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  7  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  12  6
12  22  8
12  23  8
13  23  8
13  25  8
14  22  8
14  29  8
15  27  8
15  29  8
17  35  6
20  38  5
22  25  8
25  27  8
18  5  5

$$$$