
 Ap4A

 77 82  0  0  0  0  0  0  0  0999 V2000
    1.2760   13.1185    3.6768 C   0  0  0  0  0
    2.0248   12.0549    3.3310 N   0  0  0  0  0
    1.5865   11.4914    2.1931 C   0  0  0  0  0
    0.4880   11.8958    1.4477 C   0  0  0  0  0
   -0.2322   13.0059    1.9267 C   0  0  0  0  0
    0.1812   13.6151    3.0578 N   0  0  0  0  0
   -1.3939   13.4828    1.3128 N   0  0  0  0  0
    0.2932   11.0731    0.3588 N   0  0  0  0  0
    1.2623   10.1844    0.4465 C   0  0  0  0  0
    2.0937   10.4095    1.5226 N   0  0  0  0  0
    3.1917    9.5361    1.8838 C   0  0  0  0  0
    4.5657   10.1338    2.2342 C   0  0  0  0  0
    5.2057    8.9090    2.8818 C   0  0  0  0  0
    4.0188    8.3061    3.6648 C   0  0  0  0  0
    2.7893    8.7356    3.0057 O   0  0  0  0  0
    4.0433    6.7892    3.7891 C   0  0  0  0  0
    5.2267    6.4112    4.4462 O   0  0  0  0  0
    5.5044    4.8150    4.5637 P   0  0  0  0  0
    4.4306    4.2909    5.5093 O   0  0  0  0  0
    5.4963    4.2604    3.1530 O   0  0  0  0  0
    6.9333    4.7841    5.2861 O   0  0  0  0  0
    8.3472    5.4795    4.9126 P   0  0  0  0  0
    8.9425    4.7223    3.7419 O   0  0  0  0  0
    8.0976    6.9729    4.7688 O   0  0  0  0  0
    9.1481    5.1529    6.2786 O   0  0  0  0  0
   10.6556    5.4331    6.7928 P   0  0  0  0  0
   11.6535    4.5960    6.0145 O   0  0  0  0  0
   10.8959    6.9292    6.9403 O   0  0  0  0  0
   10.5347    4.8093    8.2838 O   0  0  0  0  0
   11.5767    4.7748    9.5049 P   0  0  0  0  0
   10.8216    4.7487   10.8318 O   0  0  0  0  0
   12.7053    3.7782    9.3430 O   0  0  0  0  0
   12.2098    6.2618    9.4493 O   0  0  0  0  0
   13.3301    6.5183   10.2549 C   0  0  0  0  0
   13.5506    8.0214   10.2328 C   0  0  0  0  0
   12.3300    8.8356   10.6959 C   0  0  0  0  0
   12.9948   10.1378   11.1267 C   0  0  0  0  0
   14.2617    9.5734   11.8081 C   0  0  0  0  0
   14.6748    8.4118   11.0606 O   0  0  0  0  0
   15.4142   10.4351   11.9807 N   0  0  0  0  0
   15.9867   11.2709   11.0536 C   0  0  0  0  0
   17.0854   11.8508   11.4996 N   0  0  0  0  0
   17.2695   11.3106   12.7512 C   0  0  0  0  0
   16.2435   10.4398   13.0776 C   0  0  0  0  0
   16.1311    9.7295   14.2141 N   0  0  0  0  0
   17.1904    9.9240   15.0194 C   0  0  0  0  0
   18.2593   10.7337   14.8326 N   0  0  0  0  0
   18.3041   11.4580   13.6919 C   0  0  0  0  0
   19.4183   12.2734   13.4728 N   0  0  0  0  0
   13.2642   10.9756    9.9930 O   0  0  0  0  0
   11.6680    8.2702   11.8333 O   0  0  0  0  0
    5.6582    8.0542    1.8247 O   0  0  0  0  0
    4.5496   11.2321    3.1492 O   0  0  0  0  0
    1.5938   13.6449    4.5727 H   0  0  0  0  0
   -1.9768   13.9349    2.0053 H   0  0  0  0  0
   -1.8272   12.7523    0.7545 H   0  0  0  0  0
    1.4084    9.3465   -0.2239 H   0  0  0  0  0
    3.3202    8.8455    1.0394 H   0  0  0  0  0
    5.0878   10.4673    1.3325 H   0  0  0  0  0
    6.0519    9.1494    3.5329 H   0  0  0  0  0
    3.9957    8.7573    4.6641 H   0  0  0  0  0
    3.9756    6.3225    2.7991 H   0  0  0  0  0
    3.1706    6.4469    4.3575 H   0  0  0  0  0
   14.2099    6.0014    9.8572 H   0  0  0  0  0
   13.1760    6.1586   11.2781 H   0  0  0  0  0
   13.8033    8.3325    9.2103 H   0  0  0  0  0
   11.5930    8.9656    9.8962 H   0  0  0  0  0
   12.3980   10.7227   11.8348 H   0  0  0  0  0
   13.9803    9.2125   12.8059 H   0  0  0  0  0
   15.5728   11.4083   10.0629 H   0  0  0  0  0
   17.1893    9.3509   15.9415 H   0  0  0  0  0
   20.2207   11.8820   13.9479 H   0  0  0  0  0
   19.5243   12.4563   12.4776 H   0  0  0  0  0
   12.5973   10.7695    9.3065 H   0  0  0  0  0
   11.2421    7.4415   11.4987 H   0  0  0  0  0
    6.1887    7.3498    2.2796 H   0  0  0  0  0
    3.7176   11.1883    3.6629 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
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  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
 29 30  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 39  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 36 37  1  0  0  0
 36 51  1  0  0  0
 36 67  1  0  0  0
 37 38  1  0  0  0
 37 50  1  0  0  0
 37 68  1  0  0  0
 38 39  1  0  0  0
 38 40  1  0  0  0
 38 69  1  0  0  0
 40 44  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 41 70  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 71  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 49 72  1  0  0  0
 49 73  1  0  0  0
 50 74  1  0  0  0
 51 75  1  0  0  0
 52 76  1  0  0  0
 53 77  1  0  0  0
M  CHG  4  20  -1  24  -1  28  -1  32  -1
M  END

>  <Chemical Name>
Ap4A

>  <PubChem CID>
25243905

>  <Formula>
C20H24N10O19P4-4

>  <Molecular Weight>
832.358000

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

>  <XlogP>
-8.600

>  <Hydrogen Bond Donors>
6

>  <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)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

>  <InChI Key>
YOAHKNVSNCMZGQ-XPWFQUROSA-J

