
 Adenosine triphosphate

 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.3432   -0.7237    4.3936 C   0  0  0  0  0
   -2.6564    0.4152    4.1635 N   0  0  0  0  0
   -1.3481    0.2397    4.4103 C   0  0  0  0  0
   -0.7272   -0.9144    4.8608 C   0  0  0  0  0
   -1.5461   -2.0404    5.0471 C   0  0  0  0  0
   -2.8731   -1.9175    4.8183 N   0  0  0  0  0
   -1.0596   -3.2732    5.4634 N   0  0  0  0  0
    0.6241   -0.7052    5.0460 N   0  0  0  0  0
    0.8206    0.5454    4.6797 C   0  0  0  0  0
   -0.3359    1.1464    4.2579 N   0  0  0  0  0
   -0.4811    2.4770    3.7118 C   0  0  0  0  0
   -0.8849    3.5557    4.7298 C   0  0  0  0  0
   -0.3479    4.7965    4.0291 C   0  0  0  0  0
    0.9961    4.2715    3.4992 C   0  0  0  0  0
    0.7703    2.8993    3.1153 O   0  0  0  0  0
    1.6275    5.0307    2.3330 C   0  0  0  0  0
    0.7242    5.1049    1.2359 O   0  0  0  0  0
    1.2822    5.5720   -0.1954 P   0  0  0  0  0
    0.2409    5.7419   -1.2469 O   0  0  0  0  0
    1.9635    6.9846    0.1471 O   0  0  0  0  0
    2.5194    4.6594   -0.5683 O   0  0  0  0  0
    2.4272    3.1427   -1.0219 P   0  0  0  0  0
    1.6567    2.8295   -2.2623 O   0  0  0  0  0
    3.9740    2.7316   -1.1336 O   0  0  0  0  0
    1.9544    2.3471    0.2690 O   0  0  0  0  0
    1.7466    0.7781    0.1434 P   0  0  0  0  0
    2.8556    0.0519   -0.5382 O   0  0  0  0  0
    1.4451    0.2922    1.6282 O   0  0  0  0  0
    0.3247    0.6218   -0.5583 O   0  0  0  0  0
   -1.2840    5.1751    3.0205 O   0  0  0  0  0
   -0.2216    3.4233    5.9949 O   0  0  0  0  0
   -4.4142   -0.6773    4.2147 H   0  0  0  0  0
   -1.7792   -3.8453    5.8845 H   0  0  0  0  0
   -0.1656   -3.2135    5.9382 H   0  0  0  0  0
    1.7744    1.0579    4.6719 H   0  0  0  0  0
   -1.2062    2.4246    2.8900 H   0  0  0  0  0
   -1.9662    3.5802    4.8992 H   0  0  0  0  0
   -0.1980    5.6487    4.6992 H   0  0  0  0  0
    1.7234    4.2378    4.3208 H   0  0  0  0  0
    2.5364    4.5115    2.0113 H   0  0  0  0  0
    1.8881    6.0465    2.6447 H   0  0  0  0  0
    1.8343    7.6046   -0.5963 H   0  0  0  0  0
    4.0978    1.8181   -1.4674 H   0  0  0  0  0
    1.3851   -0.6764    1.7171 H   0  0  0  0  0
    0.3546    0.7928   -1.5218 H   0  0  0  0  0
   -0.7909    5.4675    2.2291 H   0  0  0  0  0
   -0.6795    2.7184    6.4900 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 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
 31 47  1  0  0  0
M  END

>  <Chemical Name>
Adenosine triphosphate

>  <PubChem CID>
5957

>  <Formula>
C10H16N5O13P3

>  <Molecular Weight>
507.181000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-5.700

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
ZKHQWZAMYRWXGA-KQYNXXCUSA-N

