
 [3H]LY341495

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.7022   -2.5333   -1.6649 C   0  0  0  0  0
    2.0770   -1.0979   -1.9460 C   0  0  0  0  0
    1.3220   -1.4572   -0.6696 C   0  0  0  0  0
    1.9262   -1.4112    0.7241 C   0  0  0  0  0
    1.3078   -0.2600    1.5713 C   0  0  0  0  0
    1.3675    1.0874    1.0359 N   0  0  0  0  0
    0.3748    2.0291    1.1799 C   0  0  0  0  0
    0.7292    3.1984    0.6848 N   0  0  0  0  0
    2.0006    3.0125    0.2053 C   0  0  0  0  0
    2.3993    1.7219    0.4153 C   0  0  0  0  0
    3.6298    1.2742    0.0233 N   0  0  0  0  0
    4.5370    2.1521   -0.6212 C   0  0  0  0  0
    5.6189    1.7113   -0.9642 O   0  0  0  0  0
    4.1072    3.4362   -0.7947 N   0  0  0  0  0
    2.8839    3.9635   -0.4330 C   0  0  0  0  0
    2.6097    5.1358   -0.6583 O   0  0  0  0  0
    1.5679   -2.7223    1.4785 C   0  0  0  0  0
    0.4862   -3.0061    1.9656 O   0  0  0  0  0
    2.5962   -3.6014    1.5397 O   0  0  0  0  0
    3.4241   -1.2760    0.6556 N   0  0  0  0  0
    1.3893   -0.3421   -3.0130 C   0  0  0  0  0
    0.2131   -0.4688   -3.3016 O   0  0  0  0  0
    2.1944    0.5394   -3.6316 O   0  0  0  0  0
    0.9033   -2.9803   -2.2509 H   0  0  0  0  0
    2.5007   -3.2290   -1.4343 H   0  0  0  0  0
    3.1392   -0.8847   -1.8874 H   0  0  0  0  0
    0.2547   -1.2369   -0.6373 H   0  0  0  0  0
    1.7809   -0.2148    2.5609 H   0  0  0  0  0
    0.2430   -0.4666    1.7443 H   0  0  0  0  0
   -0.5738    1.8172    1.6609 H   0  0  0  0  0
    3.8874    0.2912    0.1621 H   0  0  0  0  0
    4.7445    4.0728   -1.2476 H   0  0  0  0  0
    2.2205   -4.3976    1.9798 H   0  0  0  0  0
    3.7540   -2.1325    0.1820 H   0  0  0  0  0
    3.7789   -1.4477    1.6093 H   0  0  0  0  0
    1.6232    0.9229   -4.3324 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 21  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4 20  1  0  0  0
  4 17  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 36  1  0  0  0
M  END

>  <Chemical Name>
[3H]LY341495

>  <PubChem CID>
6324636

>  <Formula>
C12H13N5O6

>  <Molecular Weight>
323.265000

>  <IUPAC Name>
(1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(2,6-dioxo-3H-purin-9-yl)ethyl]cyclopropane-1-carboxylic acid

>  <XlogP>
-4.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(C1C(CN2C=NC3=C2NC(=O)NC3=O)(C(=O)O)N)C(=O)O

>  <Isomeric SMILES>
C1[C@@H]([C@H]1[C@](CN2C=NC3=C2NC(=O)NC3=O)(C(=O)O)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C12H13N5O6/c13-12(10(21)22,5-1-4(5)9(19)20)2-17-3-14-6-7(17)15-11(23)16-8(6)18/h3-5H,1-2,13H2,(H,19,20)(H,21,22)(H2,15,16,18,23)/t4-,5-,12+/m0/s1

>  <InChI Key>
GTVQXKHWYDSDNM-JRHNIRLTSA-N

