
 Diadenosine Pentaphosphate

 86 91  0  0  0  0  0  0  0  0999 V2000
    3.7399   -1.3073   19.6746 C   0  0  0  0  0
    4.3726   -0.6715   18.6662 N   0  0  0  0  0
    3.5728   -0.5715   17.5907 C   0  0  0  0  0
    2.2780   -1.0501   17.4631 C   0  0  0  0  0
    1.7320   -1.7021   18.5812 C   0  0  0  0  0
    2.4855   -1.8093   19.6990 N   0  0  0  0  0
    0.4371   -2.2095   18.6069 N   0  0  0  0  0
    1.7602   -0.7510   16.2200 N   0  0  0  0  0
    2.7253   -0.0961   15.6080 C   0  0  0  0  0
    3.8370    0.0445   16.3986 N   0  0  0  0  0
    5.0304    0.7896   16.0765 C   0  0  0  0  0
    5.9846    0.1378   15.0626 C   0  0  0  0  0
    6.6929    1.3705   14.5162 C   0  0  0  0  0
    5.5361    2.3777   14.4482 C   0  0  0  0  0
    4.6419    2.0757   15.5377 O   0  0  0  0  0
    5.9304    3.8443   14.5361 C   0  0  0  0  0
    6.8431    4.1915   13.5074 O   0  0  0  0  0
    7.2232    5.7484   13.4133 P   0  0  0  0  0
    6.0744    6.6998   13.4483 O   0  0  0  0  0
    8.2050    5.9320   14.6669 O   0  0  0  0  0
    8.1940    5.9051   12.1726 O   0  0  0  0  0
    7.6923    5.7778   10.6727 P   0  0  0  0  0
    6.9209    4.5468   10.3401 O   0  0  0  0  0
    6.8214    7.1089   10.4649 O   0  0  0  0  0
    8.9638    6.0773    9.7695 O   0  0  0  0  0
   10.2784    5.1884    9.7758 P   0  0  0  0  0
   10.7650    4.7959   11.1281 O   0  0  0  0  0
    9.9258    3.9425    8.8418 O   0  0  0  0  0
   11.3180    6.0405    8.9195 O   0  0  0  0  0
   12.8440    5.6300    8.7626 P   0  0  0  0  0
   13.0704    4.3022    8.1113 O   0  0  0  0  0
   13.4388    6.8725    7.9493 O   0  0  0  0  0
   13.4767    5.7998   10.2057 O   0  0  0  0  0
   14.8959    5.1983   10.5860 P   0  0  0  0  0
   16.0460    5.7473    9.8133 O   0  0  0  0  0
   15.0400    5.5682   12.1401 O   0  0  0  0  0
   14.7563    3.5971   10.5826 O   0  0  0  0  0
   13.9394    2.9990   11.5798 C   0  0  0  0  0
   13.5923    1.5446   11.2498 C   0  0  0  0  0
   12.9128    1.2833    9.9092 C   0  0  0  0  0
   14.0494    0.8984    8.9558 C   0  0  0  0  0
   15.2358    0.5929    9.8912 C   0  0  0  0  0
   14.7787    0.7291   11.2550 O   0  0  0  0  0
   15.8545   -0.7053    9.7449 N   0  0  0  0  0
   15.3275   -1.9100   10.1264 C   0  0  0  0  0
   16.1550   -2.9093    9.8921 N   0  0  0  0  0
   17.2711   -2.3189    9.3381 C   0  0  0  0  0
   17.1019   -0.9465    9.2313 C   0  0  0  0  0
   17.9803   -0.0568    8.7434 N   0  0  0  0  0
   19.1265   -0.6683    8.3708 C   0  0  0  0  0
   19.4337   -1.9819    8.4260 N   0  0  0  0  0
   18.5002   -2.8406    8.8971 C   0  0  0  0  0
   18.8159   -4.1927    8.9455 N   0  0  0  0  0
   13.6007   -0.1988    8.1531 O   0  0  0  0  0
   12.0765    2.3497    9.4452 O   0  0  0  0  0
    7.7183    1.7620   15.4277 O   0  0  0  0  0
    5.2985   -0.5146   13.9878 O   0  0  0  0  0
    4.3107   -1.4281   20.5912 H   0  0  0  0  0
    0.0755   -2.2597   19.5499 H   0  0  0  0  0
   -0.1587   -1.7900   17.9005 H   0  0  0  0  0
    2.6779    0.3064   14.6038 H   0  0  0  0  0
    5.5661    1.0046   17.0092 H   0  0  0  0  0
    6.6446   -0.5869   15.5504 H   0  0  0  0  0
    7.1447    1.2069   13.5323 H   0  0  0  0  0
    4.9742    2.2066   13.5211 H   0  0  0  0  0
    6.3757    4.0677   15.5125 H   0  0  0  0  0
    5.0284    4.4624   14.4553 H   0  0  0  0  0
    8.2437    6.8616   14.9581 H   0  0  0  0  0
    5.8771    6.9771   10.6821 H   0  0  0  0  0
   10.4754    3.1523    9.0607 H   0  0  0  0  0
   13.2523    7.7406    8.3493 H   0  0  0  0  0
   15.9538    5.8500   12.3374 H   0  0  0  0  0
   13.0246    3.5821   11.7092 H   0  0  0  0  0
   14.5029    3.0231   12.5193 H   0  0  0  0  0
   12.9539    1.1761   12.0609 H   0  0  0  0  0
   12.2470    0.4197   10.0324 H   0  0  0  0  0
   14.3054    1.7089    8.2661 H   0  0  0  0  0
   16.0103    1.3554    9.7504 H   0  0  0  0  0
   14.3426   -1.9994   10.5673 H   0  0  0  0  0
   19.9063   -0.0205    7.9801 H   0  0  0  0  0
   19.8157   -4.3469    8.9692 H   0  0  0  0  0
   18.2466   -4.7108    9.6066 H   0  0  0  0  0
   14.2859   -0.4038    7.4906 H   0  0  0  0  0
   12.5688    2.7978    8.7141 H   0  0  0  0  0
    8.2060    2.5016   15.0168 H   0  0  0  0  0
    5.9484   -1.0676   13.5170 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 58  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 59  1  0  0  0
  7 60  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 61  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 62  1  0  0  0
 12 13  1  0  0  0
 12 57  1  0  0  0
 12 63  1  0  0  0
 13 14  1  0  0  0
 13 56  1  0  0  0
 13 64  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 65  1  0  0  0
 16 17  1  0  0  0
 16 66  1  0  0  0
 16 67  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 68  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 69  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 70  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 71  1  0  0  0
 33 34  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 72  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 73  1  0  0  0
 38 74  1  0  0  0
 39 43  1  0  0  0
 39 40  1  0  0  0
 39 75  1  0  0  0
 40 41  1  0  0  0
 40 55  1  0  0  0
 40 76  1  0  0  0
 41 42  1  0  0  0
 41 54  1  0  0  0
 41 77  1  0  0  0
 42 43  1  0  0  0
 42 44  1  0  0  0
 42 78  1  0  0  0
 44 48  1  0  0  0
 44 45  1  0  0  0
 45 46  2  0  0  0
 45 79  1  0  0  0
 46 47  1  0  0  0
 47 48  2  0  0  0
 47 52  1  0  0  0
 48 49  1  0  0  0
 49 50  2  0  0  0
 50 51  1  0  0  0
 50 80  1  0  0  0
 51 52  2  0  0  0
 52 53  1  0  0  0
 53 81  1  0  0  0
 53 82  1  0  0  0
 54 83  1  0  0  0
 55 84  1  0  0  0
 56 85  1  0  0  0
 57 86  1  0  0  0
M  END

>  <Chemical Name>
Diadenosine Pentaphosphate

>  <PubChem CID>
440210

>  <Formula>
C20H29N10O22P5

>  <Molecular Weight>
916.369000

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

>  <XlogP>
-9.400

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
30

>  <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)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)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/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)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)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

>  <InChI Key>
OIMACDRJUANHTJ-XPWFQUROSA-N

