
 VPC 23153, (R)-phosphoric acid mono-[2-amino-2-(6-octyl-1H-benzoimiazol-2-yl)-ethyl] ester, powder

 53 54  0  0  0  0  0  0  0  0999 V2000
    6.8314    2.9171   -7.9110 C   0  0  0  0  0
    7.1056    3.0808   -6.4249 C   0  0  0  0  0
    7.5658    4.5006   -6.0943 C   0  0  0  0  0
    7.9548    4.6789   -4.6245 C   0  0  0  0  0
    6.7886    4.4562   -3.6574 C   0  0  0  0  0
    7.1328    4.8284   -2.2132 C   0  0  0  0  0
    8.2195    3.9384   -1.5955 C   0  0  0  0  0
    8.5064    4.2653   -0.1240 C   0  0  0  0  0
    9.0684    5.6565    0.0674 C   0  0  0  0  0
   10.4410    5.8988   -0.1362 C   0  0  0  0  0
   10.8738    7.2239   -0.0278 C   0  0  0  0  0
   10.0191    8.2806    0.2520 C   0  0  0  0  0
    8.6606    8.0318    0.4731 C   0  0  0  0  0
    8.2007    6.7135    0.3852 C   0  0  0  0  0
   10.7011    9.4703    0.2581 N   0  0  0  0  0
   11.9640    9.1634    0.0141 C   0  0  0  0  0
   12.1130    7.8053   -0.1538 N   0  0  0  0  0
   13.0679   10.1834   -0.0347 C   0  0  0  0  0
   14.2041    9.8342   -1.0293 C   0  0  0  0  0
   15.3208   10.7224   -0.9990 O   0  0  0  0  0
   14.9646   12.2898   -1.1190 P   0  0  0  0  0
   14.4604   12.7545    0.2198 O   0  0  0  0  0
   16.3456   12.9464   -1.5447 O   0  0  0  0  0
   13.9737   12.3903   -2.2485 O   0  0  0  0  0
   12.4369   11.4924   -0.3489 N   0  0  0  0  0
   12.5786   11.7831   -1.3414 H   0  0  0  0  0
   11.4501   11.5287   -0.0872 H   0  0  0  0  0
   12.9790   12.2319    0.1666 H   0  0  0  0  0
    6.4973    1.8967   -8.1228 H   0  0  0  0  0
    7.7333    3.1093   -8.5004 H   0  0  0  0  0
    6.0487    3.6070   -8.2425 H   0  0  0  0  0
    7.8715    2.3596   -6.1174 H   0  0  0  0  0
    6.1901    2.8399   -5.8742 H   0  0  0  0  0
    6.7781    5.2176   -6.3559 H   0  0  0  0  0
    8.4377    4.7505   -6.7116 H   0  0  0  0  0
    8.3441    5.6963   -4.4933 H   0  0  0  0  0
    8.7760    3.9924   -4.3904 H   0  0  0  0  0
    6.4592    3.4120   -3.6880 H   0  0  0  0  0
    5.9371    5.0706   -3.9757 H   0  0  0  0  0
    6.2209    4.7522   -1.6081 H   0  0  0  0  0
    7.4411    5.8794   -2.1936 H   0  0  0  0  0
    9.1486    4.0241   -2.1701 H   0  0  0  0  0
    7.9000    2.8909   -1.6611 H   0  0  0  0  0
    9.2238    3.5361    0.2742 H   0  0  0  0  0
    7.5946    4.1431    0.4740 H   0  0  0  0  0
   11.1250    5.0927   -0.3825 H   0  0  0  0  0
    7.9805    8.8466    0.6950 H   0  0  0  0  0
    7.1400    6.5204    0.5372 H   0  0  0  0  0
   12.9692    7.3023   -0.3405 H   0  0  0  0  0
   13.4799   10.2923    0.9752 H   0  0  0  0  0
   13.8272    9.7731   -2.0569 H   0  0  0  0  0
   14.6075    8.8447   -0.7879 H   0  0  0  0  0
   16.2050   13.4502   -2.3649 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 17 49  1  0  0  0
 18 25  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 53  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
M  CHG  2  24  -1  25   1
M  END

>  <Chemical Name>
VPC 23153, (R)-phosphoric acid mono-[2-amino-2-(6-octyl-1H-benzoimiazol-2-yl)-ethyl] ester, powder

>  <PubChem CID>
136212602

>  <Formula>
C17H28N3O4P

>  <Molecular Weight>
369.402000

>  <IUPAC Name>
[(2R)-2-azaniumyl-2-(6-octyl-1H-benzimidazol-2-yl)ethyl] hydrogen phosphate

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCC1=CC2=C(C=C1)N=C(N2)C(COP(=O)(O)[O-])[NH3+]

>  <Isomeric SMILES>
CCCCCCCCC1=CC2=C(C=C1)N=C(N2)[C@H](COP(=O)(O)[O-])[NH3+]

>  <InChI Std. ID>
InChI=1S/C17H28N3O4P/c1-2-3-4-5-6-7-8-13-9-10-15-16(11-13)20-17(19-15)14(18)12-24-25(21,22)23/h9-11,14H,2-8,12,18H2,1H3,(H,19,20)(H2,21,22,23)/t14-/m0/s1

>  <InChI Key>
FZEKCWYSFVMPDZ-AWEZNQCLSA-N

