
 CHEMBL3679387

 59 63  0  0  0  0  0  0  0  0999 V2000
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    0.6841    3.7410    1.3983 C   0  0  0  0  0
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    0.9366    3.8376   -1.0495 N   0  0  0  0  0
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    2.3021    4.5544   -2.8121 N   0  0  0  0  0
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    4.7015    4.9337   -2.6597 N   0  0  0  0  0
    4.5703    4.4772   -1.4037 C   0  0  0  0  0
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    3.6717    3.6610    0.5179 N   0  0  0  0  0
    4.9633    3.8401    0.6736 C   0  0  0  0  0
    5.5486    4.3465   -0.4543 N   0  0  0  0  0
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    7.6547    4.3640    0.6113 O   0  0  0  0  0
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    6.2726    7.0775   -0.3573 O   0  0  0  0  0
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    1.3815    4.5806    1.4705 H   0  0  0  0  0
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   -2.1391    2.5656    1.4735 H   0  0  0  0  0
   -0.1538   -0.0789   -1.1971 H   0  0  0  0  0
    0.8712    1.1525   -1.9528 H   0  0  0  0  0
    0.1849    2.1684   -4.1695 H   0  0  0  0  0
   -2.2043   -0.3973   -6.6857 H   0  0  0  0  0
   -2.7376   -1.8106   -4.7321 H   0  0  0  0  0
   -1.8222   -1.2614   -2.5052 H   0  0  0  0  0
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    3.5180    5.2524   -4.3312 H   0  0  0  0  0
    5.5176    3.6259    1.5786 H   0  0  0  0  0
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   10.2991    5.4850   -0.4519 H   0  0  0  0  0
    5.4830    7.0685   -0.9326 H   0  0  0  0  0
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  2 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3679387

>  <PubChem CID>
58455962

>  <Formula>
C22H26IN5O5

>  <Molecular Weight>
567.384000

>  <IUPAC Name>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2R)-2-[(3-iodophenyl)methoxy]cyclopentyl]amino]purin-9-yl]oxolane-3,4-diol

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(C(C1)OCC2=CC(=CC=C2)I)NC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
C1C[C@H](C(C1)NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)OCC5=CC(=CC=C5)I

>  <InChI Std. ID>
InChI=1S/C22H26IN5O5/c23-13-4-1-3-12(7-13)9-32-15-6-2-5-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h1,3-4,7,10-11,14-16,18-19,22,29-31H,2,5-6,8-9H2,(H,24,25,27)/t14?,15-,16-,18-,19-,22-/m1/s1

>  <InChI Key>
HZBFCOYWEGAJGZ-HFALVTKESA-N

