
 MPC-MECA

 55 58  0  0  0  0  0  0  0  0999 V2000
    5.2795   -1.2275   -3.7911 C   0  0  0  0  0
    5.5722    0.1862   -4.2646 C   0  0  0  0  0
    5.6696    1.1529   -3.1927 N   0  0  0  0  0
    4.6409    1.4480   -2.3260 C   0  0  0  0  0
    3.5470    0.8894   -2.3330 O   0  0  0  0  0
    4.9615    2.6058   -1.3778 C   0  0  0  0  0
    4.0443    2.6457   -0.1513 C   0  0  0  0  0
    4.8735    3.5008    0.7912 C   0  0  0  0  0
    6.2740    2.9336    0.5064 C   0  0  0  0  0
    6.3199    2.5890   -0.9029 O   0  0  0  0  0
    7.3596    3.8388    0.8111 N   0  0  0  0  0
    7.8917    4.7917   -0.0177 C   0  0  0  0  0
    8.8700    5.4560    0.5587 N   0  0  0  0  0
    8.9787    4.9013    1.8177 C   0  0  0  0  0
    8.0261    3.9087    2.0013 C   0  0  0  0  0
    7.8166    3.1788    3.1064 N   0  0  0  0  0
    8.6944    3.5153    4.0752 C   0  0  0  0  0
    9.6647    4.4559    4.0382 N   0  0  0  0  0
    9.8379    5.1743    2.8971 C   0  0  0  0  0
   10.8675    6.1099    2.7906 N   0  0  0  0  0
   11.1261    6.9327    3.9564 C   0  0  0  0  0
   12.6142    7.0086    4.2027 C   0  0  0  0  0
   13.3245    5.8487    4.5476 C   0  0  0  0  0
   14.6954    5.8973    4.8189 C   0  0  0  0  0
   15.3776    7.1109    4.7512 C   0  0  0  0  0
   14.6762    8.2697    4.4082 C   0  0  0  0  0
   13.3063    8.2221    4.1309 C   0  0  0  0  0
   16.7084    7.2995    5.0092 O   0  0  0  0  0
   17.4985    6.1274    5.1660 C   0  0  0  0  0
    4.7245    4.8724    0.3963 O   0  0  0  0  0
    3.8600    1.3611    0.4503 O   0  0  0  0  0
    5.4196   -1.9377   -4.6115 H   0  0  0  0  0
    4.2468   -1.3238   -3.4470 H   0  0  0  0  0
    5.9389   -1.5159   -2.9649 H   0  0  0  0  0
    4.7929    0.5208   -4.9589 H   0  0  0  0  0
    6.5308    0.2058   -4.7939 H   0  0  0  0  0
    6.5469    1.6432   -3.0537 H   0  0  0  0  0
    4.8477    3.5310   -1.9582 H   0  0  0  0  0
    3.0630    3.0715   -0.3854 H   0  0  0  0  0
    4.5906    3.4016    1.8433 H   0  0  0  0  0
    6.4415    2.0003    1.0579 H   0  0  0  0  0
    7.5244    4.9568   -1.0249 H   0  0  0  0  0
    8.6149    2.9593    5.0059 H   0  0  0  0  0
   10.8030    6.6236    1.9161 H   0  0  0  0  0
   10.6460    6.5714    4.8742 H   0  0  0  0  0
   10.7202    7.9352    3.7740 H   0  0  0  0  0
   12.7994    4.8959    4.6031 H   0  0  0  0  0
   15.1921    4.9718    5.0861 H   0  0  0  0  0
   15.2036    9.2189    4.3548 H   0  0  0  0  0
   12.7894    9.1414    3.8642 H   0  0  0  0  0
   18.5319    6.4421    5.3364 H   0  0  0  0  0
   17.4793    5.5175    4.2564 H   0  0  0  0  0
   17.1831    5.5470    6.0389 H   0  0  0  0  0
    5.1110    5.4263    1.1001 H   0  0  0  0  0
    3.3735    0.8141   -0.2034 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 41  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
MPC-MECA

>  <PubChem CID>
10432715

>  <Formula>
C20H24N6O5

>  <Molecular Weight>
428.449000

>  <IUPAC Name>
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC=C(C=C4)OC)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NCC4=CC=C(C=C4)OC)O)O

>  <InChI Std. ID>
InChI=1S/C20H24N6O5/c1-3-21-19(29)16-14(27)15(28)20(31-16)26-10-25-13-17(23-9-24-18(13)26)22-8-11-4-6-12(30-2)7-5-11/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1

>  <InChI Key>
BNXGNSTUSRFBCI-KSVNGYGVSA-N

