
 CHEMBL375022

 42 45  0  0  0  0  0  0  0  0999 V2000
    4.7233    0.7447    1.7828 C   0  0  0  0  0
    3.3036    0.7768    2.0626 N   0  0  0  0  0
    2.6364    1.9900    1.9050 C   0  0  0  0  0
    1.5113    2.1465    2.6493 N   0  0  0  0  0
    0.7913    3.2840    2.5340 C   0  0  0  0  0
    1.0528    4.3434    1.7424 N   0  0  0  0  0
    2.1781    4.1594    1.0353 C   0  0  0  0  0
    3.0131    3.0543    1.0585 C   0  0  0  0  0
    4.0952    3.2556    0.2250 N   0  0  0  0  0
    3.9193    4.4558   -0.2828 C   0  0  0  0  0
    2.7543    5.0315    0.1479 N   0  0  0  0  0
    2.2385    6.3478   -0.1836 C   0  0  0  0  0
    2.5060    6.8100   -1.6317 C   0  0  0  0  0
    2.6385    8.3418   -1.5795 C   0  0  0  0  0
    3.1186    8.6408   -0.1698 C   0  0  0  0  0
    2.8457    7.4285    0.6780 C   0  0  0  0  0
    2.0906    8.7044    0.9424 C   0  0  0  0  0
    4.4069    9.3911    0.0138 C   0  0  0  0  0
    4.2586   10.7124   -0.4801 O   0  0  0  0  0
    3.5935    8.7697   -2.5338 O   0  0  0  0  0
    3.1004    8.9605   -4.0424 P   0  0  0  0  0
    2.3978    7.8141   -4.6763 O   0  0  0  0  0
    2.2826   10.3264   -4.0173 O   0  0  0  0  0
    4.4369    9.3974   -4.7937 O   0  0  0  0  0
   -0.9202    3.4277    3.7428 I   0  0  0  0  0
    5.1265   -0.2246    2.0920 H   0  0  0  0  0
    5.2638    1.5203    2.3348 H   0  0  0  0  0
    4.9208    0.8451    0.7114 H   0  0  0  0  0
    3.0103    0.3542    2.9378 H   0  0  0  0  0
    4.6105    4.9414   -0.9590 H   0  0  0  0  0
    1.1529    6.3194   -0.0237 H   0  0  0  0  0
    1.6914    6.5024   -2.2983 H   0  0  0  0  0
    3.4200    6.3801   -2.0560 H   0  0  0  0  0
    1.6750    8.8320   -1.7588 H   0  0  0  0  0
    3.5750    7.1005    1.4060 H   0  0  0  0  0
    2.3343    9.2644    1.8410 H   0  0  0  0  0
    1.0388    8.7609    0.6824 H   0  0  0  0  0
    5.2369    8.9002   -0.5064 H   0  0  0  0  0
    4.6814    9.4626    1.0721 H   0  0  0  0  0
    4.1119   10.6303   -1.4403 H   0  0  0  0  0
    1.9666   10.5672   -4.9068 H   0  0  0  0  0
    4.9938    8.6293   -5.0141 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  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
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL375022

>  <PubChem CID>
44425071

>  <Formula>
C13H17IN5O5P

>  <Molecular Weight>
481.187000

>  <IUPAC Name>
[(1R,2S,4S,5S)-1-(hydroxymethyl)-4-[2-iodo-6-(methylamino)purin-9-yl]-2-bicyclo[3.1.0]hexanyl] dihydrogen phosphate

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3CC(C4(C3C4)CO)OP(=O)(O)O)I

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@]4([C@@H]3C4)CO)OP(=O)(O)O)I

>  <InChI Std. ID>
InChI=1S/C13H17IN5O5P/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(24-25(21,22)23)13(4-20)3-6(7)13/h5-8,20H,2-4H2,1H3,(H,15,17,18)(H2,21,22,23)/t6-,7+,8+,13+/m1/s1

>  <InChI Key>
AKDCPDVILNDGAL-SMWKGLLFSA-N

