
 CHEMBL274022

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.3943    1.8169   -1.2560 C   0  0  0  0  0
    2.1317    1.9002    0.0792 C   0  0  0  0  0
    1.2327    1.5895    1.2965 C   0  0  0  0  0
    0.5820    0.2241    1.3060 C   0  0  0  0  0
   -0.7046    0.0458    0.7791 C   0  0  0  0  0
   -1.2935   -1.2188    0.7614 C   0  0  0  0  0
   -0.6046   -2.3163    1.2738 C   0  0  0  0  0
    0.6711   -2.1496    1.8091 C   0  0  0  0  0
    1.2614   -0.8854    1.8274 C   0  0  0  0  0
    3.2786    1.0085    0.0520 N   0  0  0  0  0
    4.5774    1.4593    0.0140 C   0  0  0  0  0
    4.8506    2.7912    0.0160 N   0  0  0  0  0
    6.1354    3.1960   -0.0049 C   0  0  0  0  0
    7.2498    2.4381   -0.0113 N   0  0  0  0  0
    6.9394    1.1297   -0.0169 C   0  0  0  0  0
    5.6727    0.5702   -0.0100 C   0  0  0  0  0
    5.7501   -0.8083   -0.0166 N   0  0  0  0  0
    7.0406   -1.0725   -0.0152 C   0  0  0  0  0
    7.8041    0.0684    0.0044 N   0  0  0  0  0
    9.2503    0.1136   -0.0563 C   0  0  0  0  0
    9.9679    1.3609    0.5099 C   0  0  0  0  0
   11.3189    0.7624    0.8548 C   0  0  0  0  0
   10.8707   -0.5617    1.4849 C   0  0  0  0  0
    9.7944   -1.0447    0.6447 O   0  0  0  0  0
   11.9555   -1.6257    1.6104 C   0  0  0  0  0
   12.5289   -1.9171    0.3349 O   0  0  0  0  0
   12.0626    0.6016   -0.3559 O   0  0  0  0  0
    9.3928    1.8717    1.7200 O   0  0  0  0  0
    2.0485    2.1344   -2.0756 H   0  0  0  0  0
    0.5157    2.4698   -1.2560 H   0  0  0  0  0
    1.0685    0.7968   -1.4833 H   0  0  0  0  0
    2.4510    2.9424    0.2029 H   0  0  0  0  0
    0.4479    2.3539    1.3656 H   0  0  0  0  0
    1.8227    1.6974    2.2175 H   0  0  0  0  0
   -1.2540    0.8917    0.3717 H   0  0  0  0  0
   -2.2885   -1.3478    0.3445 H   0  0  0  0  0
   -1.0621   -3.3017    1.2563 H   0  0  0  0  0
    1.2092   -3.0044    2.2100 H   0  0  0  0  0
    2.2600   -0.7706    2.2459 H   0  0  0  0  0
    3.1375    0.0086   -0.0559 H   0  0  0  0  0
    6.2890    4.2719   -0.0085 H   0  0  0  0  0
    7.4787   -2.0625   -0.0257 H   0  0  0  0  0
    9.5143   -0.0211   -1.1130 H   0  0  0  0  0
   10.0276    2.1695   -0.2262 H   0  0  0  0  0
   11.9054    1.3652    1.5546 H   0  0  0  0  0
   10.4399   -0.3843    2.4781 H   0  0  0  0  0
   11.5457   -2.5581    2.0115 H   0  0  0  0  0
   12.7578   -1.2813    2.2699 H   0  0  0  0  0
   11.8137   -2.3346   -0.1854 H   0  0  0  0  0
   12.6684   -0.1613   -0.2324 H   0  0  0  0  0
    8.5815    2.3500    1.4477 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 28  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL274022

>  <PubChem CID>
5022

>  <Formula>
C19H23N5O4

>  <Molecular Weight>
385.424000

>  <IUPAC Name>
2-(hydroxymethyl)-5-[6-(1-phenylpropan-2-ylamino)purin-9-yl]oxolane-3,4-diol

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(CC1=CC=CC=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O

>  <Isomeric SMILES>
CC(CC1=CC=CC=C1)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)

>  <InChI Key>
RIRGCFBBHQEQQH-UHFFFAOYSA-N

