
 CHEMBL607717

 45 48  0  0  0  0  0  0  0  0999 V2000
    2.8275    2.7732   -2.3948 C   0  0  0  0  0
    3.6544    2.8240   -1.2745 C   0  0  0  0  0
    3.6978    1.7462   -0.3893 C   0  0  0  0  0
    2.9072    0.6090   -0.6114 C   0  0  0  0  0
    2.0860    0.5649   -1.7471 C   0  0  0  0  0
    2.0451    1.6444   -2.6323 C   0  0  0  0  0
    2.9888   -0.5617    0.3325 C   0  0  0  0  0
    4.0836   -1.4236   -0.0423 N   0  0  0  0  0
    5.0558   -1.8436    0.8370 C   0  0  0  0  0
    5.1023   -1.5233    2.0215 O   0  0  0  0  0
    6.1156   -2.7202    0.1712 C   0  0  0  0  0
    7.1313   -3.3253    1.1406 C   0  0  0  0  0
    7.6576   -4.4783    0.3004 C   0  0  0  0  0
    6.3445   -4.9795   -0.3287 C   0  0  0  0  0
    5.5062   -3.8130   -0.5400 O   0  0  0  0  0
    6.4718   -5.7016   -1.5765 N   0  0  0  0  0
    5.7883   -5.4582   -2.7391 C   0  0  0  0  0
    6.0615   -6.3462   -3.6717 N   0  0  0  0  0
    6.9683   -7.2018   -3.0837 C   0  0  0  0  0
    7.2373   -6.8174   -1.7800 C   0  0  0  0  0
    8.0675   -7.4169   -0.9105 N   0  0  0  0  0
    8.6252   -8.5159   -1.4646 C   0  0  0  0  0
    8.4475   -9.0126   -2.7069 N   0  0  0  0  0
    7.6213   -8.3541   -3.5511 C   0  0  0  0  0
    7.4352   -8.8624   -4.8312 N   0  0  0  0  0
    8.5805   -3.9550   -0.6635 O   0  0  0  0  0
    6.5292   -3.8667    2.3203 O   0  0  0  0  0
    2.7953    3.6127   -3.0846 H   0  0  0  0  0
    4.2684    3.7020   -1.0910 H   0  0  0  0  0
    4.3544    1.7933    0.4775 H   0  0  0  0  0
    1.4725   -0.3097   -1.9510 H   0  0  0  0  0
    1.4037    1.6049   -3.5092 H   0  0  0  0  0
    2.0710   -1.1582    0.2835 H   0  0  0  0  0
    3.0945   -0.2150    1.3661 H   0  0  0  0  0
    4.0868   -1.8106   -0.9785 H   0  0  0  0  0
    6.6321   -2.1024   -0.5749 H   0  0  0  0  0
    7.9006   -2.6036    1.4333 H   0  0  0  0  0
    8.1601   -5.2494    0.8929 H   0  0  0  0  0
    5.8036   -5.6349    0.3656 H   0  0  0  0  0
    5.0986   -4.6307   -2.8498 H   0  0  0  0  0
    9.3063   -9.0757   -0.8284 H   0  0  0  0  0
    7.6373   -9.8524   -4.8780 H   0  0  0  0  0
    6.5777   -8.5392   -5.2661 H   0  0  0  0  0
    9.0352   -4.7207   -1.0654 H   0  0  0  0  0
    6.0862   -3.1180    2.7773 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
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  4  5  1  0  0  0
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  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
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M  END

>  <Chemical Name>
CHEMBL607717

>  <PubChem CID>
21152084

>  <Formula>
C17H18N6O4

>  <Molecular Weight>
370.369000

>  <IUPAC Name>
(2S,3S,4R)-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(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-BORQHUKESA-N

