
 CHEMBL561976

 41 44  0  0  0  0  0  0  0  0999 V2000
   -0.4479    0.4217    1.6522 C   0  0  0  0  0
   -0.4602   -1.1022    1.6357 C   0  0  0  0  0
    0.6804   -1.4084    0.6856 C   0  0  0  0  0
    0.4788   -0.2987   -0.3625 C   0  0  0  0  0
   -0.0089    0.8637    0.3528 O   0  0  0  0  0
    1.6273    0.0729   -1.1642 N   0  0  0  0  0
    1.8925    1.3183   -1.6747 C   0  0  0  0  0
    2.9447    1.3168   -2.4692 N   0  0  0  0  0
    3.3855    0.0115   -2.4712 C   0  0  0  0  0
    2.5733   -0.7773   -1.6713 C   0  0  0  0  0
    2.6955   -2.0948   -1.4423 N   0  0  0  0  0
    3.7388   -2.5960   -2.1315 C   0  0  0  0  0
    4.6014   -1.9669   -2.9468 N   0  0  0  0  0
    4.4550   -0.6293   -3.1330 C   0  0  0  0  0
    5.3479    0.0703   -3.9503 N   0  0  0  0  0
    5.8796   -0.6989   -5.0585 C   0  0  0  0  0
    6.8170    0.1616   -5.8715 C   0  0  0  0  0
    8.1767    0.2400   -5.5328 C   0  0  0  0  0
    9.0449    1.0213   -6.2947 C   0  0  0  0  0
    8.5727    1.7424   -7.3896 C   0  0  0  0  0
    7.2190    1.6869   -7.7208 C   0  0  0  0  0
    6.3443    0.9037   -6.9644 C   0  0  0  0  0
   10.8796    1.0973   -5.8438 Br  0  0  0  0  0
    3.9979   -4.2764   -1.9375 Cl  0  0  0  0  0
    1.9115   -1.2984    1.4101 O   0  0  0  0  0
   -1.6828   -1.5933    1.0808 O   0  0  0  0  0
   -1.4338    0.8520    1.8504 H   0  0  0  0  0
    0.2678    0.8067    2.3859 H   0  0  0  0  0
   -0.3313   -1.5271    2.6358 H   0  0  0  0  0
    0.6112   -2.4101    0.2490 H   0  0  0  0  0
   -0.3104   -0.5827   -1.0703 H   0  0  0  0  0
    1.2819    2.1831   -1.4412 H   0  0  0  0  0
    4.9753    0.9875   -4.1911 H   0  0  0  0  0
    5.0704   -1.0648   -5.7041 H   0  0  0  0  0
    6.4328   -1.5791   -4.7054 H   0  0  0  0  0
    8.5508   -0.3144   -4.6745 H   0  0  0  0  0
    9.2475    2.3503   -7.9860 H   0  0  0  0  0
    6.8451    2.2533   -8.5702 H   0  0  0  0  0
    5.2912    0.8707   -7.2358 H   0  0  0  0  0
    2.6038   -1.6799    0.8349 H   0  0  0  0  0
   -2.3897   -1.4133    1.7265 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 31  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL561976

>  <PubChem CID>
25003341

>  <Formula>
C16H15BrClN5O3

>  <Molecular Weight>
440.682000

>  <IUPAC Name>
(2R,3R,4R)-2-[6-[(3-bromophenyl)methylamino]-2-chloropurin-9-yl]oxolane-3,4-diol

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(C(C(O1)N2C=NC3=C2N=C(N=C3NCC4=CC(=CC=C4)Br)Cl)O)O

>  <Isomeric SMILES>
C1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3NCC4=CC(=CC=C4)Br)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C16H15BrClN5O3/c17-9-3-1-2-8(4-9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1

>  <InChI Key>
BMUNWGDQGOJGOE-IXPVHAAZSA-N

