
 BRN 0587969

 45 48  0  0  0  0  0  0  0  0999 V2000
    5.7373   -1.2463    3.0051 C   0  0  0  0  0
    4.2759   -1.6862    3.1138 C   0  0  0  0  0
    3.6399   -1.3523    1.7712 C   0  0  0  0  0
    4.4543   -0.1634    1.2755 C   0  0  0  0  0
    5.8794   -0.5647    1.6458 C   0  0  0  0  0
    4.2800    0.0818   -0.1364 N   0  0  0  0  0
    4.6613    1.2749   -0.7152 C   0  0  0  0  0
    5.0786    2.2422   -0.0830 O   0  0  0  0  0
    4.4587    1.3029   -2.2294 C   0  0  0  0  0
    5.2230    2.4426   -2.9074 C   0  0  0  0  0
    5.2956    1.9212   -4.3294 C   0  0  0  0  0
    5.5966    0.4329   -4.0640 C   0  0  0  0  0
    4.8760    0.0722   -2.8549 O   0  0  0  0  0
    5.2747   -0.5217   -5.1037 N   0  0  0  0  0
    5.0410   -1.8605   -4.9051 C   0  0  0  0  0
    4.8843   -2.5133   -6.0373 N   0  0  0  0  0
    5.0404   -1.5562   -7.0169 C   0  0  0  0  0
    5.2730   -0.3099   -6.4569 C   0  0  0  0  0
    5.4462    0.8522   -7.1124 N   0  0  0  0  0
    5.3803    0.6654   -8.4488 C   0  0  0  0  0
    5.1605   -0.4808   -9.1253 N   0  0  0  0  0
    4.9984   -1.6228   -8.4198 C   0  0  0  0  0
    4.7841   -2.8030   -9.1202 N   0  0  0  0  0
    4.0267    2.1476   -4.9551 O   0  0  0  0  0
    6.5591    2.5881   -2.4141 O   0  0  0  0  0
    5.9774   -0.5469    3.8145 H   0  0  0  0  0
    6.4232   -2.0958    3.0931 H   0  0  0  0  0
    3.7813   -1.1248    3.9150 H   0  0  0  0  0
    4.1837   -2.7502    3.3521 H   0  0  0  0  0
    3.7371   -2.2056    1.0883 H   0  0  0  0  0
    2.5739   -1.1204    1.8610 H   0  0  0  0  0
    4.1721    0.7419    1.8288 H   0  0  0  0  0
    6.2854   -1.2758    0.9159 H   0  0  0  0  0
    6.5606    0.2910    1.6828 H   0  0  0  0  0
    4.1909   -0.7092   -0.7674 H   0  0  0  0  0
    3.3820    1.4046   -2.4168 H   0  0  0  0  0
    4.7038    3.4014   -2.8136 H   0  0  0  0  0
    6.0797    2.4028   -4.9232 H   0  0  0  0  0
    6.6629    0.2956   -3.8434 H   0  0  0  0  0
    5.0032   -2.3018   -3.9167 H   0  0  0  0  0
    5.5172    1.5530   -9.0605 H   0  0  0  0  0
    4.4205   -2.6357  -10.0484 H   0  0  0  0  0
    4.3422   -3.5258   -8.5632 H   0  0  0  0  0
    4.1571    1.9409   -5.9044 H   0  0  0  0  0
    6.4781    2.8719   -1.4771 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 39  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
BRN 0587969

>  <PubChem CID>
215610

>  <Formula>
C15H20N6O4

>  <Molecular Weight>
348.363000

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

>  <XlogP>
0.200

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC(C1)NC(=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O

>  <Isomeric SMILES>
C1CCC(C1)NC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O

>  <InChI Std. ID>
InChI=1S/C15H20N6O4/c16-12-8-13(18-5-17-12)21(6-19-8)15-10(23)9(22)11(25-15)14(24)20-7-3-1-2-4-7/h5-7,9-11,15,22-23H,1-4H2,(H,20,24)(H2,16,17,18)/t9-,10+,11-,15+/m0/s1

>  <InChI Key>
ISNMLOJARGEFLK-BQVMBELUSA-N

