
 inosine triphosphate

 46 48  0  0  0  0  0  0  0  0999 V2000
   -5.7287   -2.0845   -0.2585 C   0  0  0  0  0
   -4.5265   -2.2196    0.2200 N   0  0  0  0  0
   -3.5880   -2.2720   -0.7582 C   0  0  0  0  0
   -3.7705   -2.2250   -2.1229 C   0  0  0  0  0
   -5.1222   -2.0904   -2.6283 C   0  0  0  0  0
   -5.4545   -2.0486   -3.8052 O   0  0  0  0  0
   -6.0553   -2.0173   -1.6001 N   0  0  0  0  0
   -2.5809   -2.3330   -2.7927 N   0  0  0  0  0
   -1.6775   -2.4453   -1.8374 C   0  0  0  0  0
   -2.2391   -2.4176   -0.5850 N   0  0  0  0  0
   -1.5490   -2.5158    0.6859 C   0  0  0  0  0
   -2.0408   -3.6474    1.6156 C   0  0  0  0  0
   -0.7640   -3.9977    2.3586 C   0  0  0  0  0
    0.2699   -3.8545    1.2399 C   0  0  0  0  0
   -0.1330   -2.7166    0.4546 O   0  0  0  0  0
    1.7060   -3.6972    1.7168 C   0  0  0  0  0
    2.0888   -4.8542    2.4379 O   0  0  0  0  0
    3.6208   -4.9779    2.8741 P   0  0  0  0  0
    4.6373   -4.6640    1.8291 O   0  0  0  0  0
    3.7169   -3.9532    4.1061 O   0  0  0  0  0
    3.7522   -6.3799    3.5975 O   0  0  0  0  0
    3.5138   -7.7759    2.8885 P   0  0  0  0  0
    2.2615   -7.9247    2.0963 O   0  0  0  0  0
    4.8086   -7.9618    1.9654 O   0  0  0  0  0
    3.7584   -8.8693    4.0150 O   0  0  0  0  0
    2.8497   -9.0233    5.2980 P   0  0  0  0  0
    1.3923   -9.2472    5.1041 O   0  0  0  0  0
    3.5784  -10.1112    6.2125 O   0  0  0  0  0
    3.1121   -7.7116    6.1704 O   0  0  0  0  0
   -0.5486   -3.0497    3.4067 O   0  0  0  0  0
   -2.4925   -4.8205    0.9289 O   0  0  0  0  0
   -6.6038   -2.0168    0.4080 H   0  0  0  0  0
   -7.0138   -1.9214   -1.8986 H   0  0  0  0  0
   -0.6113   -2.5501   -1.9961 H   0  0  0  0  0
   -1.6456   -1.5423    1.1794 H   0  0  0  0  0
   -2.8411   -3.3070    2.2802 H   0  0  0  0  0
   -0.7524   -5.0085    2.7813 H   0  0  0  0  0
    0.2076   -4.7324    0.5826 H   0  0  0  0  0
    1.8251   -2.8074    2.3443 H   0  0  0  0  0
    2.3636   -3.5655    0.8498 H   0  0  0  0  0
    4.6314   -3.6335    4.2139 H   0  0  0  0  0
    4.5961   -8.4808    1.1663 H   0  0  0  0  0
    4.4450   -9.7952    6.5237 H   0  0  0  0  0
    2.2591   -7.2961    6.4046 H   0  0  0  0  0
   -0.9907   -3.4001    4.2015 H   0  0  0  0  0
   -3.3371   -4.5897    0.4971 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  2  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  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 41  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 42  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 43  1  0  0  0
 29 44  1  0  0  0
 30 45  1  0  0  0
 31 46  1  0  0  0
M  END

>  <Chemical Name>
inosine triphosphate

>  <PubChem CID>
135398643

>  <Formula>
C10H15N4O14P3

>  <Molecular Weight>
508.165000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-5.100

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
16

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

>  <Isomeric SMILES>
C1=NC2=C(C(=O)N1)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/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

>  <InChI Key>
HAEJPQIATWHALX-KQYNXXCUSA-N

