
 BzATP

 71 75  0  0  0  0  0  0  0  0999 V2000
   -1.0278    0.9860   -3.6861 C   0  0  0  0  0
   -0.8138   -0.3747   -3.4716 C   0  0  0  0  0
    0.2469   -0.7996   -2.6671 C   0  0  0  0  0
    1.1160    0.1382   -2.0936 C   0  0  0  0  0
    0.8813    1.5044   -2.2975 C   0  0  0  0  0
   -0.1864    1.9259   -3.0932 C   0  0  0  0  0
    2.2601   -0.2603   -1.2245 C   0  0  0  0  0
    2.6675    0.5194   -0.3667 O   0  0  0  0  0
    2.9241   -1.5840   -1.3487 C   0  0  0  0  0
    3.3944   -2.2132   -0.1862 C   0  0  0  0  0
    4.0031   -3.4732   -0.2547 C   0  0  0  0  0
    4.1480   -4.1056   -1.4929 C   0  0  0  0  0
    3.7106   -3.4567   -2.6591 C   0  0  0  0  0
    3.1172   -2.1942   -2.5912 C   0  0  0  0  0
    4.7363   -5.4576   -1.6449 C   0  0  0  0  0
    4.6043   -6.1155   -2.6679 O   0  0  0  0  0
    5.4448   -5.8590   -0.5545 O   0  0  0  0  0
    6.1958   -7.0664   -0.7708 C   0  0  0  0  0
    7.2439   -7.3511    0.3181 C   0  0  0  0  0
    7.3600   -8.8020    0.4320 O   0  0  0  0  0
    6.4191   -9.4036   -0.4739 C   0  0  0  0  0
    5.3533   -8.3390   -0.7270 C   0  0  0  0  0
    4.5471   -8.6233   -1.8607 O   0  0  0  0  0
    7.0937   -9.9012   -1.6670 N   0  0  0  0  0
    6.6616  -10.9906   -2.3881 C   0  0  0  0  0
    7.4221  -11.2329   -3.4341 N   0  0  0  0  0
    8.3764  -10.2381   -3.4076 C   0  0  0  0  0
    8.1979   -9.4080   -2.3122 C   0  0  0  0  0
    8.9529   -8.3459   -1.9872 N   0  0  0  0  0
    9.9716   -8.1777   -2.8501 C   0  0  0  0  0
   10.2604   -8.8995   -3.9496 N   0  0  0  0  0
    9.4508   -9.9384   -4.2631 C   0  0  0  0  0
    9.7410  -10.6657   -5.4097 N   0  0  0  0  0
    6.9583   -6.7882    1.7101 C   0  0  0  0  0
    8.0625   -7.1365    2.5424 O   0  0  0  0  0
    7.9663   -6.8353    4.1055 P   0  0  0  0  0
    7.5819   -5.4466    4.4857 O   0  0  0  0  0
    6.8892   -7.9388    4.5604 O   0  0  0  0  0
    9.2829   -7.4150    4.7687 O   0  0  0  0  0
   10.7679   -6.9853    4.4246 P   0  0  0  0  0
   11.1413   -7.0607    2.9808 O   0  0  0  0  0
   10.9566   -5.5354    5.0721 O   0  0  0  0  0
   11.6741   -7.9268    5.3441 O   0  0  0  0  0
   11.5140   -7.9753    6.9150 P   0  0  0  0  0
   11.3071   -6.6416    7.5502 O   0  0  0  0  0
   10.3058   -8.9739    7.2065 O   0  0  0  0  0
   12.7493   -8.8272    7.4459 O   0  0  0  0  0
   -1.8588    1.3151   -4.3056 H   0  0  0  0  0
   -1.4810   -1.1054   -3.9230 H   0  0  0  0  0
    0.3653   -1.8646   -2.4891 H   0  0  0  0  0
    1.5281    2.2464   -1.8326 H   0  0  0  0  0
   -0.3636    2.9879   -3.2450 H   0  0  0  0  0
    3.2798   -1.7220    0.7795 H   0  0  0  0  0
    4.3450   -3.9456    0.6627 H   0  0  0  0  0
    3.8356   -3.9314   -3.6319 H   0  0  0  0  0
    2.8169   -1.7031   -3.5139 H   0  0  0  0  0
    6.7039   -6.9818   -1.7396 H   0  0  0  0  0
    8.2230   -6.9717    0.0061 H   0  0  0  0  0
    5.9862  -10.2803    0.0219 H   0  0  0  0  0
    4.6756   -8.2769    0.1339 H   0  0  0  0  0
    4.4565   -7.8053   -2.3983 H   0  0  0  0  0
    5.7819  -11.5577   -2.1097 H   0  0  0  0  0
   10.6465   -7.3542   -2.6338 H   0  0  0  0  0
   10.7096  -10.5661   -5.6821 H   0  0  0  0  0
    9.3477  -11.6001   -5.3975 H   0  0  0  0  0
    6.0481   -7.2299    2.1282 H   0  0  0  0  0
    6.8614   -5.6987    1.6874 H   0  0  0  0  0
    7.1658   -8.8311    4.2831 H   0  0  0  0  0
   10.9101   -5.4910    6.0543 H   0  0  0  0  0
    9.9080   -8.7836    8.0798 H   0  0  0  0  0
   12.7958   -9.7122    7.0397 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  3  4  2  0  0  0
  3 50  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 51  1  0  0  0
  6 52  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 11 12  2  0  0  0
 11 54  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 55  1  0  0  0
 14 56  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 57  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 19 58  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 23 61  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 35 36  1  0  0  0
 36 39  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 68  1  0  0  0
 39 40  1  0  0  0
 40 43  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 69  1  0  0  0
 43 44  1  0  0  0
 44 47  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 70  1  0  0  0
 47 71  1  0  0  0
M  END

>  <Chemical Name>
BzATP

>  <PubChem CID>
115205

>  <Formula>
C24H24N5O15P3

>  <Molecular Weight>
715.397000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-benzoylbenzoate

>  <XlogP>
-2.100

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)OC3C(OC(C3O)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/t16-,19-,20-,23-/m1/s1

>  <InChI Key>
AWJJLYZBWRIBCZ-UGTJMOTHSA-N

