
 BRN 0591237

 45 48  0  0  0  0  0  0  0  0999 V2000
    3.3246    2.5800    2.0760 C   0  0  0  0  0
    3.3766    1.4855    2.9369 C   0  0  0  0  0
    3.3480    0.1884    2.4212 C   0  0  0  0  0
    3.2550   -0.0271    1.0385 C   0  0  0  0  0
    3.2189    1.0822    0.1810 C   0  0  0  0  0
    3.2500    2.3789    0.6989 C   0  0  0  0  0
    3.2177   -1.4293    0.4898 C   0  0  0  0  0
    4.5507   -1.9156    0.2223 N   0  0  0  0  0
    5.0807   -3.0270    0.8378 C   0  0  0  0  0
    4.4837   -3.6949    1.6792 O   0  0  0  0  0
    6.5166   -3.3346    0.4072 C   0  0  0  0  0
    7.0694   -4.6267    1.0121 C   0  0  0  0  0
    8.2314   -4.8960    0.0731 C   0  0  0  0  0
    7.5875   -4.5300   -1.2784 C   0  0  0  0  0
    6.6447   -3.4530   -1.0203 O   0  0  0  0  0
    8.5041   -4.1225   -2.3232 N   0  0  0  0  0
    8.3973   -3.0140   -3.1225 C   0  0  0  0  0
    9.3705   -2.9415   -4.0061 N   0  0  0  0  0
   10.1325   -4.0678   -3.7800 C   0  0  0  0  0
    9.6159   -4.8113   -2.7301 C   0  0  0  0  0
   10.1139   -5.9483   -2.2175 N   0  0  0  0  0
   11.2284   -6.3249   -2.8827 C   0  0  0  0  0
   11.8448   -5.7006   -3.9101 N   0  0  0  0  0
   11.2987   -4.5600   -4.3895 C   0  0  0  0  0
   11.9303   -3.9187   -5.4479 N   0  0  0  0  0
    9.3174   -4.0322    0.4342 O   0  0  0  0  0
    6.1571   -5.7259    0.9202 O   0  0  0  0  0
    3.3435    3.5896    2.4785 H   0  0  0  0  0
    3.4378    1.6414    4.0110 H   0  0  0  0  0
    3.3919   -0.6579    3.1043 H   0  0  0  0  0
    3.1575    0.9446   -0.8961 H   0  0  0  0  0
    3.2127    3.2337    0.0281 H   0  0  0  0  0
    2.6669   -1.4494   -0.4573 H   0  0  0  0  0
    2.6873   -2.0937    1.1808 H   0  0  0  0  0
    5.0960   -1.4525   -0.4944 H   0  0  0  0  0
    7.1386   -2.4834    0.7122 H   0  0  0  0  0
    7.3657   -4.4972    2.0578 H   0  0  0  0  0
    8.5774   -5.9342    0.1044 H   0  0  0  0  0
    7.0056   -5.3711   -1.6751 H   0  0  0  0  0
    7.5928   -2.2963   -3.0200 H   0  0  0  0  0
   11.6944   -7.2471   -2.5459 H   0  0  0  0  0
   12.9085   -4.1650   -5.5164 H   0  0  0  0  0
   11.6839   -2.9378   -5.5261 H   0  0  0  0  0
   10.1041   -4.3583   -0.0451 H   0  0  0  0  0
    5.3607   -5.4706    1.4363 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 39  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
M  END

>  <Chemical Name>
BRN 0591237

>  <PubChem CID>
3044932

>  <Formula>
C17H18N6O4

>  <Molecular Weight>
370.369000

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

>  <XlogP>
0.400

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)CNC(=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O

>  <InChI Std. ID>
InChI=1S/C17H18N6O4/c18-14-10-15(21-7-20-14)23(8-22-10)17-12(25)11(24)13(27-17)16(26)19-6-9-4-2-1-3-5-9/h1-5,7-8,11-13,17,24-25H,6H2,(H,19,26)(H2,18,20,21)/t11-,12+,13-,17+/m0/s1

>  <InChI Key>
VDAITUUOENAMKK-PFHKOEEOSA-N

