
 2'-Deoxy-N6-methyl adenosine 3',5'-diphosphate diammonium salt

 52 52  0  0  0  0  0  0  0  0999 V2000
    1.6377   -3.5358   -1.4519 C   0  0  0  0  0
    1.0346   -2.8704   -0.2790 N   0  0  0  0  0
    1.9701   -2.7638    0.7884 C   0  0  0  0  0
    1.4124   -2.7187    2.0213 N   0  0  0  0  0
    2.2122   -2.4376    3.0789 C   0  0  0  0  0
    3.4870   -2.0427    3.0561 N   0  0  0  0  0
    3.9632   -1.9295    1.8008 C   0  0  0  0  0
    3.2801   -2.2700    0.6552 C   0  0  0  0  0
    3.9175   -1.7826   -0.4703 N   0  0  0  0  0
    5.0352   -1.2774   -0.0134 C   0  0  0  0  0
    5.1099   -1.2885    1.3776 N   0  0  0  0  0
    5.7843   -0.2198    2.0685 C   0  0  0  0  0
    5.7551   -0.1385    3.5783 C   0  0  0  0  0
    6.6735    1.0440    3.7643 C   0  0  0  0  0
    7.7763    0.7274    2.7363 C   0  0  0  0  0
    7.1707   -0.1093    1.7028 O   0  0  0  0  0
    8.5724    1.9276    2.2352 C   0  0  0  0  0
    9.3843    1.5816    1.1192 O   0  0  0  0  0
    8.6678    1.5396   -0.3178 P   0  0  0  0  0
    8.2105    0.2161   -0.8473 O   0  0  0  0  0
    7.6501    2.7547   -0.4509 O   0  0  0  0  0
    9.8853    2.0383   -1.2476 O   0  0  0  0  0
    5.9824    2.2754    3.6609 O   0  0  0  0  0
    4.9691    2.7737    2.4667 P   0  0  0  0  0
    4.5658    4.1637    2.8820 O   0  0  0  0  0
    5.8020    2.6721    1.1924 O   0  0  0  0  0
    3.7750    1.7844    2.4380 O   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    0.6647   -0.4744   -0.8384 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    0.6647   -0.4744   -0.8384 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    2.1401   -4.4686   -1.1779 H   0  0  0  0  0
    2.3292   -2.8726   -1.9780 H   0  0  0  0  0
    0.8381   -3.7749   -2.1593 H   0  0  0  0  0
    0.3186   -3.4986    0.1209 H   0  0  0  0  0
    1.7503   -2.4837    4.0692 H   0  0  0  0  0
    5.8019   -0.7600   -0.5998 H   0  0  0  0  0
    5.3211    0.6110    1.5818 H   0  0  0  0  0
    6.2002   -1.0442    4.0141 H   0  0  0  0  0
    4.7659    0.0184    4.0157 H   0  0  0  0  0
    7.1205    1.0313    4.7685 H   0  0  0  0  0
    8.5000    0.0398    3.1950 H   0  0  0  0  0
    9.2504    2.2554    3.0327 H   0  0  0  0  0
    7.9774    2.8063    2.0015 H   0  0  0  0  0
    6.8628    2.7291    0.1946 H   0  0  0  0  0
    9.9650    1.4162   -1.9927 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 28 32  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 33 37  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
M  CHG  4  26  -1  27  -1  28   1  33   1
M  END

>  <Chemical Name>
2'-Deoxy-N6-methyl adenosine 3',5'-diphosphate diammonium salt

>  <PubChem CID>
129835585

>  <Formula>
C11H23N7O9P2

>  <Molecular Weight>
459.293000

>  <IUPAC Name>
diazanium;[(2R,3S,5R)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CNC1=NC=NC2=C1N=CN2C3CC(C(O3)COP(=O)(O)O)OP(=O)([O-])[O-].[NH4+].[NH4+]

>  <Isomeric SMILES>
CNC1=NC=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)([O-])[O-].[NH4+].[NH4+]

>  <InChI Std. ID>
InChI=1S/C11H17N5O9P2.2H3N/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19;;/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22);2*1H3/t6-,7+,8+;;/m0../s1

>  <InChI Key>
GAQWEBYIOMWWHZ-ZJWYQBPBSA-N

