
 Diadenosine tetraphosphate

 81 86  0  0  0  0  0  0  0  0999 V2000
   10.4541   -3.0672    4.8190 C   0  0  0  0  0
    9.7492   -2.5546    3.7914 N   0  0  0  0  0
    8.4384   -2.4997    4.0758 C   0  0  0  0  0
    7.8301   -2.9399    5.2418 C   0  0  0  0  0
    8.6662   -3.4879    6.2300 C   0  0  0  0  0
    9.9993   -3.5164    6.0073 N   0  0  0  0  0
    8.1893   -3.9905    7.4306 N   0  0  0  0  0
    6.4682   -2.7419    5.1964 N   0  0  0  0  0
    6.2520   -2.2195    4.0083 C   0  0  0  0  0
    7.4182   -2.0120    3.3031 N   0  0  0  0  0
    7.4704   -1.5251    1.9346 C   0  0  0  0  0
    8.7272   -0.7773    1.4645 C   0  0  0  0  0
    8.3313    0.6869    1.4777 C   0  0  0  0  0
    6.8039    0.6647    1.3545 C   0  0  0  0  0
    6.3433   -0.6372    1.7570 O   0  0  0  0  0
    6.0443    1.7193    2.1630 C   0  0  0  0  0
    6.4114    1.6278    3.5390 O   0  0  0  0  0
    5.4372    2.3098    4.6143 P   0  0  0  0  0
    4.0321    1.8085    4.5877 O   0  0  0  0  0
    6.1486    1.9493    6.0014 O   0  0  0  0  0
    5.6004    3.8775    4.4746 O   0  0  0  0  0
    6.9654    4.6834    4.5208 P   0  0  0  0  0
    7.9121    4.3356    3.4221 O   0  0  0  0  0
    6.4537    6.1945    4.3657 O   0  0  0  0  0
    7.4954    4.5902    6.0052 O   0  0  0  0  0
    8.7445    5.3408    6.6262 P   0  0  0  0  0
   10.0344    5.2273    5.8895 O   0  0  0  0  0
    8.2232    6.8398    6.8285 O   0  0  0  0  0
    8.7773    4.7694    8.1153 O   0  0  0  0  0
    9.7209    5.4386    9.2031 P   0  0  0  0  0
    9.6834    6.9342    9.1897 O   0  0  0  0  0
    9.1883    4.8342   10.5858 O   0  0  0  0  0
   11.1718    4.7985    9.0324 O   0  0  0  0  0
   11.3780    3.4120    8.7928 C   0  0  0  0  0
   11.0601    2.5443   10.0100 C   0  0  0  0  0
   11.4163    1.0558    9.8543 C   0  0  0  0  0
   11.6562    0.6524   11.3028 C   0  0  0  0  0
   12.3917    1.9043   11.8072 C   0  0  0  0  0
   11.7829    3.0414   11.1620 O   0  0  0  0  0
   12.3736    2.1107   13.2344 N   0  0  0  0  0
   11.3342    2.6026   13.9794 C   0  0  0  0  0
   11.6555    2.7293   15.2501 N   0  0  0  0  0
   12.9722    2.3193   15.3224 C   0  0  0  0  0
   13.4299    1.9132   14.0791 C   0  0  0  0  0
   14.6539    1.4537   13.7724 N   0  0  0  0  0
   15.4534    1.4609   14.8593 C   0  0  0  0  0
   15.1521    1.8402   16.1204 N   0  0  0  0  0
   13.8943    2.2644   16.3809 C   0  0  0  0  0
   13.5900    2.6600   17.6786 N   0  0  0  0  0
   10.3807    0.4313   11.9154 O   0  0  0  0  0
   12.6100    0.8669    9.0968 O   0  0  0  0  0
    8.8675    1.2813    2.6539 O   0  0  0  0  0
    9.0598   -1.1655    0.1209 O   0  0  0  0  0
   11.5294   -3.1229    4.6742 H   0  0  0  0  0
    8.8887   -4.0178    8.1592 H   0  0  0  0  0
    7.2527   -3.6827    7.6673 H   0  0  0  0  0
    5.2782   -1.9747    3.5996 H   0  0  0  0  0
    7.2875   -2.4067    1.3080 H   0  0  0  0  0
    9.6131   -0.9642    2.0706 H   0  0  0  0  0
    8.7547    1.2383    0.6307 H   0  0  0  0  0
    6.5242    0.7575    0.2979 H   0  0  0  0  0
    4.9658    1.5510    2.0715 H   0  0  0  0  0
    6.2804    2.7251    1.8037 H   0  0  0  0  0
    5.6627    1.2282    6.4486 H   0  0  0  0  0
    6.6970    6.5600    3.4947 H   0  0  0  0  0
    8.8576    7.4051    7.3233 H   0  0  0  0  0
    9.5248    5.3467   11.3448 H   0  0  0  0  0
   12.4383    3.3218    8.5357 H   0  0  0  0  0
   10.7979    3.0965    7.9205 H   0  0  0  0  0
    9.9996    2.6218   10.2673 H   0  0  0  0  0
   10.6019    0.5127    9.3638 H   0  0  0  0  0
   12.2597   -0.2539   11.4121 H   0  0  0  0  0
   13.4371    1.8870   11.4755 H   0  0  0  0  0
   10.3753    2.8536   13.5417 H   0  0  0  0  0
   16.4740    1.1229   14.7011 H   0  0  0  0  0
   14.4209    2.9321   18.1881 H   0  0  0  0  0
   12.7934    3.2866   17.7230 H   0  0  0  0  0
   10.5288    0.0958   12.8194 H   0  0  0  0  0
   12.6721   -0.0798    8.8704 H   0  0  0  0  0
    8.1527    1.4231    3.3026 H   0  0  0  0  0
    9.9708   -0.8515   -0.0345 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 54  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 55  1  0  0  0
  7 56  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 57  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 58  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 12 59  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 13 60  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 61  1  0  0  0
 16 17  1  0  0  0
 16 62  1  0  0  0
 16 63  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 64  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 65  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 66  1  0  0  0
 29 30  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
 35 39  1  0  0  0
 35 36  1  0  0  0
 35 70  1  0  0  0
 36 37  1  0  0  0
 36 51  1  0  0  0
 36 71  1  0  0  0
 37 38  1  0  0  0
 37 50  1  0  0  0
 37 72  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 73  1  0  0  0
 40 44  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 41 74  1  0  0  0
 42 43  1  0  0  0
 43 44  2  0  0  0
 43 48  1  0  0  0
 44 45  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 46 75  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 49 76  1  0  0  0
 49 77  1  0  0  0
 50 78  1  0  0  0
 51 79  1  0  0  0
 52 80  1  0  0  0
 53 81  1  0  0  0
M  END

>  <Chemical Name>
Diadenosine tetraphosphate

>  <PubChem CID>
21706

>  <Formula>
C20H28N10O19P4

>  <Molecular Weight>
836.390000

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

>  <XlogP>
-8.300

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
27

>  <Canonical SMILES>
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)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)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=CN=C6N)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

>  <InChI Key>
YOAHKNVSNCMZGQ-XPWFQUROSA-N

