
 adenylpyrophosphate

 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.4116   -1.5992   -1.9149 C   0  0  0  0  0
   -0.5662   -0.5603   -1.8105 N   0  0  0  0  0
   -0.1471   -0.3950   -0.5466 C   0  0  0  0  0
   -0.4895   -1.1787    0.5447 C   0  0  0  0  0
   -1.3804   -2.2397    0.3083 C   0  0  0  0  0
   -1.8558   -2.4303   -0.9423 N   0  0  0  0  0
   -1.8473   -3.0740    1.3297 N   0  0  0  0  0
    0.1081   -0.7244    1.7001 N   0  0  0  0  0
    0.8195    0.3160    1.3071 C   0  0  0  0  0
    0.6696    0.5786   -0.0341 N   0  0  0  0  0
    1.2570    1.6864   -0.7683 C   0  0  0  0  0
    0.2401    2.6002   -1.4792 C   0  0  0  0  0
    1.1102    3.8388   -1.6770 C   0  0  0  0  0
    1.8146    3.8994   -0.3102 C   0  0  0  0  0
    1.9675    2.5371    0.1612 O   0  0  0  0  0
    3.0891    4.7166   -0.2143 C   0  0  0  0  0
    2.6974    6.0721   -0.3589 O   0  0  0  0  0
    3.8612    7.2013   -0.2497 P   0  0  0  0  0
    3.2006    8.5410   -0.5262 O   0  0  0  0  0
    4.4594    7.0395    1.1441 O   0  0  0  0  0
    4.8932    6.7326   -1.3822 O   0  0  0  0  0
    4.6735    6.4254   -2.9497 P   0  0  0  0  0
    3.4436    5.5405   -3.1462 O   0  0  0  0  0
    4.6518    7.7586   -3.7000 O   0  0  0  0  0
    6.0300    5.6806   -3.3772 O   0  0  0  0  0
    6.8372    4.3017   -3.1486 P   0  0  0  0  0
    5.9686    3.1551   -3.6617 O   0  0  0  0  0
    8.1040    4.4588   -4.0058 O   0  0  0  0  0
    7.1737    4.1966   -1.6644 O   0  0  0  0  0
    1.9452    3.5305   -2.7825 O   0  0  0  0  0
   -0.9275    2.8809   -0.6739 O   0  0  0  0  0
   -1.7931   -1.7912   -2.9128 H   0  0  0  0  0
   -2.7824   -3.3852    1.1091 H   0  0  0  0  0
   -1.7065   -2.6267    2.2316 H   0  0  0  0  0
    1.4542    0.9253    1.9400 H   0  0  0  0  0
    1.9925    1.2620   -1.4628 H   0  0  0  0  0
   -0.1061    2.1594   -2.4194 H   0  0  0  0  0
    0.5357    4.7456   -1.8900 H   0  0  0  0  0
    1.1075    4.3559    0.3965 H   0  0  0  0  0
    3.8285    4.4075   -0.9566 H   0  0  0  0  0
    3.5434    4.5714    0.7724 H   0  0  0  0  0
    2.5963    4.2930   -2.9178 H   0  0  0  0  0
   -0.6123    3.2961    0.1477 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
 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
 30 42  1  0  0  0
 31 43  1  0  0  0
M  CHG  4  20  -1  24  -1  28  -1  29  -1
M  END

>  <Chemical Name>
adenylpyrophosphate

>  <PubChem CID>
5461108

>  <Formula>
C10H12N5O13P3-4

>  <Molecular Weight>
503.149000

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

>  <XlogP>
-6.000

>  <Hydrogen Bond Donors>
3

>  <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)/p-4/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
ZKHQWZAMYRWXGA-KQYNXXCUSA-J

