
 50908-62-8

 39 42  0  0  0  0  0  0  0  0999 V2000
    0.3323   -2.2465   -0.4612 C   0  0  0  0  0
    0.2791   -0.7476   -0.4921 C   0  0  0  0  0
    0.5506   -1.4620    0.8027 C   0  0  0  0  0
    1.8416   -1.3929    1.4031 N   0  0  0  0  0
    2.1827   -0.4138    2.3166 C   0  0  0  0  0
    1.4365    0.4995    2.6632 O   0  0  0  0  0
    3.6176   -0.5417    2.8215 C   0  0  0  0  0
    3.8558    0.2583    4.1032 C   0  0  0  0  0
    5.1009   -0.4265    4.6304 C   0  0  0  0  0
    4.7630   -1.8999    4.3255 C   0  0  0  0  0
    3.9920   -1.9056    3.0923 O   0  0  0  0  0
    5.8694   -2.8260    4.1927 N   0  0  0  0  0
    5.8606   -3.9807    3.4500 C   0  0  0  0  0
    6.9820   -4.6610    3.5733 N   0  0  0  0  0
    7.7503   -3.9151    4.4409 C   0  0  0  0  0
    7.0681   -2.7813    4.8526 C   0  0  0  0  0
    7.5074   -1.8356    5.7028 N   0  0  0  0  0
    8.7418   -2.1360    6.1603 C   0  0  0  0  0
    9.5153   -3.1968    5.8507 N   0  0  0  0  0
    9.0397   -4.1032    4.9666 C   0  0  0  0  0
    9.8450   -5.1866    4.6409 N   0  0  0  0  0
    6.2259    0.0688    3.8940 O   0  0  0  0  0
    2.8080    0.0901    5.0650 O   0  0  0  0  0
   -0.6012   -2.7870   -0.5665 H   0  0  0  0  0
    1.1805   -2.7295   -0.9311 H   0  0  0  0  0
   -0.6866   -0.2683   -0.6061 H   0  0  0  0  0
    1.0956   -0.2149   -0.9654 H   0  0  0  0  0
   -0.2583   -1.4754    1.5311 H   0  0  0  0  0
    2.4701   -2.1866    1.3198 H   0  0  0  0  0
    4.2797   -0.1838    2.0229 H   0  0  0  0  0
    3.9891    1.3270    3.9063 H   0  0  0  0  0
    5.2663   -0.2519    5.6988 H   0  0  0  0  0
    4.1083   -2.3111    5.1045 H   0  0  0  0  0
    5.0135   -4.2748    2.8432 H   0  0  0  0  0
    9.1715   -1.4319    6.8683 H   0  0  0  0  0
   10.5403   -5.3727    5.3513 H   0  0  0  0  0
    9.3264   -5.9757    4.2706 H   0  0  0  0  0
    7.0206   -0.2624    4.3618 H   0  0  0  0  0
    2.0107    0.5160    4.6802 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
  9 32  1  0  0  0
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 23 39  1  0  0  0
M  END

>  <Chemical Name>
50908-62-8

>  <PubChem CID>
10403711

>  <Formula>
C13H16N6O4

>  <Molecular Weight>
320.309000

>  <IUPAC Name>
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
-0.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC1NC(=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O

>  <Isomeric SMILES>
C1CC1NC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O

>  <InChI Std. ID>
InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1

>  <InChI Key>
MYNRELUCFAQMFC-QRIDJOKKSA-N

