
 Adenosine 5'-diphosphate

 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.3886    0.8959   -0.9522 C   0  0  0  0  0
   -1.2527    1.5872   -0.7114 N   0  0  0  0  0
   -0.4496    0.9073    0.1288 C   0  0  0  0  0
   -0.7031   -0.3286    0.7051 C   0  0  0  0  0
   -1.9183   -0.9479    0.3731 C   0  0  0  0  0
   -2.7659   -0.3023   -0.4597 N   0  0  0  0  0
   -2.3000   -2.1860    0.8737 N   0  0  0  0  0
    0.3320   -0.7109    1.5303 N   0  0  0  0  0
    1.2053    0.2690    1.4424 C   0  0  0  0  0
    0.7759    1.2780    0.6127 N   0  0  0  0  0
    1.5693    2.4286    0.2421 C   0  0  0  0  0
    0.8548    3.6960   -0.2719 C   0  0  0  0  0
    1.9069    4.7434    0.0598 C   0  0  0  0  0
    2.3239    4.2765    1.4606 C   0  0  0  0  0
    2.3677    2.8334    1.3897 O   0  0  0  0  0
    3.6470    4.8182    1.9955 C   0  0  0  0  0
    4.7112    4.5306    1.0952 O   0  0  0  0  0
    6.2029    4.7489    1.6533 P   0  0  0  0  0
    6.5044    6.1148    2.1830 O   0  0  0  0  0
    6.3839    3.5783    2.7260 O   0  0  0  0  0
    7.1285    4.2998    0.4417 O   0  0  0  0  0
    8.6887    4.5545    0.5898 P   0  0  0  0  0
    9.2974    4.0639    1.8579 O   0  0  0  0  0
    9.3156    3.9440   -0.7432 O   0  0  0  0  0
    8.8508    6.1221    0.3386 O   0  0  0  0  0
    2.9438    4.6637   -0.9211 O   0  0  0  0  0
   -0.3439    4.0221    0.4419 O   0  0  0  0  0
   -3.0976    1.3679   -1.6285 H   0  0  0  0  0
   -3.3036   -2.3100    0.8647 H   0  0  0  0  0
   -1.8020   -2.4443    1.7193 H   0  0  0  0  0
    2.1641    0.3056    1.9471 H   0  0  0  0  0
    2.2812    2.0733   -0.5143 H   0  0  0  0  0
    0.6276    3.6352   -1.3414 H   0  0  0  0  0
    1.5205    5.7667    0.0792 H   0  0  0  0  0
    1.5373    4.5248    2.1847 H   0  0  0  0  0
    3.8657    4.3539    2.9628 H   0  0  0  0  0
    3.5867    5.9033    2.1260 H   0  0  0  0  0
    7.2468    3.6162    3.1869 H   0  0  0  0  0
   10.2863    4.0189   -0.7565 H   0  0  0  0  0
    8.5220    6.6587    1.0908 H   0  0  0  0  0
    3.8021    4.5959   -0.4564 H   0  0  0  0  0
   -1.0227    3.3894    0.1257 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 28  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 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  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 38  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 39  1  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
Adenosine 5'-diphosphate

>  <PubChem CID>
6022

>  <Formula>
C10H15N5O10P2

>  <Molecular Weight>
427.203000

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

>  <XlogP>
-4.600

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
14

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

>  <InChI Std. ID>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
XTWYTFMLZFPYCI-KQYNXXCUSA-N

