
 dATP

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.5251   -3.6184    0.2320 C   0  0  0  0  0
    2.5421   -2.7127    1.4377 C   0  0  0  0  0
    2.1535   -1.3434    0.8756 C   0  0  0  0  0
    2.4498   -1.3617   -0.5374 O   0  0  0  0  0
    2.9427   -2.6727   -0.8807 C   0  0  0  0  0
    2.4295   -3.0318   -2.1853 N   0  0  0  0  0
    1.1128   -3.0681   -2.5652 C   0  0  0  0  0
    0.9587   -3.4648   -3.8136 N   0  0  0  0  0
    2.2521   -3.6682   -4.2655 C   0  0  0  0  0
    3.1781   -3.4035   -3.2662 C   0  0  0  0  0
    4.5145   -3.4983   -3.3504 N   0  0  0  0  0
    4.8941   -3.8963   -4.5796 C   0  0  0  0  0
    4.1133   -4.2023   -5.6389 N   0  0  0  0  0
    2.7726   -4.0892   -5.5015 C   0  0  0  0  0
    1.9762   -4.4276   -6.5928 N   0  0  0  0  0
    0.6747   -0.9917    1.0525 C   0  0  0  0  0
   -0.1552   -1.9943    0.4864 O   0  0  0  0  0
   -1.7391   -1.7652    0.5748 P   0  0  0  0  0
   -2.2804   -1.5317    1.9424 O   0  0  0  0  0
   -1.9610   -0.4936   -0.3782 O   0  0  0  0  0
   -2.3871   -2.9307   -0.2753 O   0  0  0  0  0
   -2.2537   -4.4741    0.0512 P   0  0  0  0  0
   -0.8774   -4.9892    0.2965 O   0  0  0  0  0
   -3.1765   -4.6632    1.3483 O   0  0  0  0  0
   -3.1041   -5.2162   -1.0641 O   0  0  0  0  0
   -2.6538   -5.3493   -2.5745 P   0  0  0  0  0
   -1.4015   -6.1019   -2.8446 O   0  0  0  0  0
   -3.9402   -5.9242   -3.3274 O   0  0  0  0  0
   -2.6109   -3.8628   -3.1529 O   0  0  0  0  0
    3.8845   -2.6831    1.9323 O   0  0  0  0  0
    1.5149   -4.0037    0.0697 H   0  0  0  0  0
    3.2023   -4.4756    0.3081 H   0  0  0  0  0
    1.8963   -3.0621    2.2491 H   0  0  0  0  0
    2.7608   -0.5474    1.3211 H   0  0  0  0  0
    4.0349   -2.6004   -0.9372 H   0  0  0  0  0
    0.3130   -2.8005   -1.8901 H   0  0  0  0  0
    5.9640   -3.9852   -4.7419 H   0  0  0  0  0
    2.4786   -5.0402   -7.2230 H   0  0  0  0  0
    1.0492   -4.7263   -6.3112 H   0  0  0  0  0
    0.4643   -0.0428    0.5479 H   0  0  0  0  0
    0.4378   -0.8889    2.1163 H   0  0  0  0  0
   -2.8348   -0.0880   -0.2305 H   0  0  0  0  0
   -2.8944   -5.4402    1.8678 H   0  0  0  0  0
   -4.7092   -5.3345   -3.2456 H   0  0  0  0  0
   -1.8310   -3.7505   -3.7404 H   0  0  0  0  0
    3.8877   -2.1754    2.7630 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 44  1  0  0  0
 29 45  1  0  0  0
 30 46  1  0  0  0
M  END

>  <Chemical Name>
dATP

>  <PubChem CID>
15993

>  <Formula>
C10H16N5O12P3

>  <Molecular Weight>
491.182000

>  <IUPAC Name>
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-4.400

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

>  <InChI Std. ID>
InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

>  <InChI Key>
SUYVUBYJARFZHO-RRKCRQDMSA-N

