70584145
  -OEChem-05032420552D

 70 71  0     1  0  0  0  0  0999 V2000
    7.0121    6.1371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    6.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021    5.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261   10.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   10.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    6.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    6.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7921   12.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    9.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   10.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   10.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    4.8753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5287    5.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5259    4.0652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4792    5.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2892    5.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   10.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940   11.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   11.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    9.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   12.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940   13.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7921   11.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    5.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    6.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    3.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368    6.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    6.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    5.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    7.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   11.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   11.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586   11.5686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615   11.5686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    9.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    9.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    9.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0040    9.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   10.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690   11.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690   12.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   13.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   13.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   12.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    6.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453    4.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   10.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    9.9737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   10.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   11.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
 20  3  1  6  0  0  0
  3 45  1  0  0  0  0
 21  4  1  6  0  0  0
  4 46  1  0  0  0  0
  5 24  1  0  0  0  0
  6 29  1  0  0  0  0
  6 37  1  0  0  0  0
  7 30  1  0  0  0  0
  7 38  1  0  0  0  0
  8 65  1  0  0  0  0
  9 66  1  0  0  0  0
 11 37  2  0  0  0  0
 12 38  2  0  0  0  0
 22 13  1  1  0  0  0
 13 26  1  0  0  0  0
 13 28  1  0  0  0  0
 14 28  2  0  0  0  0
 14 31  1  0  0  0  0
 15 26  2  0  0  0  0
 15 36  1  0  0  0  0
 16 34  1  0  0  0  0
 16 36  2  0  0  0  0
 17 34  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 37  1  0  0  0  0
 18 67  1  0  0  0  0
 18 68  1  0  0  0  0
 19 38  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  1  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 32  1  0  0  0  0
 26 31  1  0  0  0  0
 27 33  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 34  2  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 35  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70584145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAIAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgAQCCAADhzhlwYH+L9MFxCoQQZhfICAgC0REKABUCAoVBGDWAJAyEAeRAgPAALTACDwMAINAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;[2-(carbamoyloxymethyl)-2-methyl-pentyl] carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate;carbamic acid [2-(carbamoyloxymethyl)-2-methylpentyl] ester

> <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]methyl dihydrogen phosphate;[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(aminocarbonyloxymethyl)-2-methyl-pentyl] carbamate;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;carbamic acid [2-(carbamoyloxymethyl)-2-methyl-pentyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N5O7P.C9H18N2O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);3-6H2,1-2H3,(H2,10,12)(H2,11,13)/t4-,6-,7-,10-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HGFPXFYRLRVIBI-MCDZGGTQSA-N

> <PUBCHEM_EXACT_MASS>
565.18974186

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32N7O11P

> <PUBCHEM_MOLECULAR_WEIGHT>
565.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)(COC(=O)N)COC(=O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)(COC(=O)N)COC(=O)N.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

> <PUBCHEM_CACTVS_TPSA>
291

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
565.18974186

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
22  13  5
13  26  8
13  28  8
14  28  8
14  31  8
15  26  8
15  36  8
16  34  8
16  36  8
23  24  5
26  31  8
20  3  6
31  34  8
21  4  6

$$$$