
 CHEMBL2112865

 51 54  0  0  0  0  0  0  0  0999 V2000
    4.9990    0.8265    1.9334 C   0  0  0  0  0
    3.5954    0.8368    2.2821 N   0  0  0  0  0
    2.8926    2.0299    2.1248 C   0  0  0  0  0
    1.8093    2.1883    2.9280 N   0  0  0  0  0
    1.0562    3.3039    2.8170 C   0  0  0  0  0
    1.2551    4.3448    1.9864 N   0  0  0  0  0
    2.3390    4.1603    1.2199 C   0  0  0  0  0
    3.1992    3.0738    1.2271 C   0  0  0  0  0
    4.2301    3.2739    0.3293 N   0  0  0  0  0
    3.9946    4.4503   -0.2073 C   0  0  0  0  0
    2.8430    5.0138    0.2753 N   0  0  0  0  0
    2.2918    6.3132   -0.0663 C   0  0  0  0  0
    2.3096    6.6287   -1.5745 C   0  0  0  0  0
    2.5140    8.1479   -1.6963 C   0  0  0  0  0
    3.2525    8.5417   -0.4284 C   0  0  0  0  0
    3.0729    7.4366    0.5745 C   0  0  0  0  0
    2.4357    8.7784    0.8259 C   0  0  0  0  0
    4.5971    9.2000   -0.5454 C   0  0  0  0  0
    4.4261   10.5241   -1.0089 O   0  0  0  0  0
    5.7655   11.3302   -1.3386 P   0  0  0  0  0
    6.8776   11.2269   -0.3547 O   0  0  0  0  0
    6.1761   10.8384   -2.7997 O   0  0  0  0  0
    5.2859   12.8240   -1.6214 O   0  0  0  0  0
    3.2908    8.4230   -2.8463 O   0  0  0  0  0
    2.5070    8.5882   -4.2281 P   0  0  0  0  0
    1.5726    7.4873   -4.5901 O   0  0  0  0  0
    1.8672   10.0438   -4.1644 O   0  0  0  0  0
    3.6507    8.7914   -5.3208 O   0  0  0  0  0
   -0.3170    3.4440    3.9348 S   0  0  0  0  0
    0.5596    4.2829    5.2707 C   0  0  0  0  0
    5.4383   -0.1265    2.2455 H   0  0  0  0  0
    5.5495    1.6268    2.4395 H   0  0  0  0  0
    5.1430    0.9044    0.8512 H   0  0  0  0  0
    3.3499    0.4285    3.1782 H   0  0  0  0  0
    4.6275    4.9328   -0.9413 H   0  0  0  0  0
    1.2546    6.3405    0.2902 H   0  0  0  0  0
    1.3763    6.3118   -2.0533 H   0  0  0  0  0
    3.1113    6.1063   -2.1082 H   0  0  0  0  0
    1.5535    8.6751   -1.7468 H   0  0  0  0  0
    3.8934    7.1366    1.2128 H   0  0  0  0  0
    2.8563    9.4054    1.6060 H   0  0  0  0  0
    1.3580    8.8737    0.7412 H   0  0  0  0  0
    5.2445    8.6392   -1.2287 H   0  0  0  0  0
    5.0980    9.2353    0.4290 H   0  0  0  0  0
    6.7607   10.0596   -2.7722 H   0  0  0  0  0
    6.0434   13.4351   -1.6431 H   0  0  0  0  0
    2.5522   10.7223   -4.0040 H   0  0  0  0  0
    3.3430    8.4586   -6.1851 H   0  0  0  0  0
   -0.1332    4.4723    6.0950 H   0  0  0  0  0
    0.9593    5.2419    4.9284 H   0  0  0  0  0
    1.3802    3.6634    5.6439 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  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 29  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 35  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 14 39  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 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 47  1  0  0  0
 28 48  1  0  0  0
 29 30  1  0  0  0
 30 49  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112865

>  <PubChem CID>
11409030

>  <Formula>
C14H21N5O8P2S

>  <Molecular Weight>
481.357000

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

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

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

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

>  <InChI Std. ID>
InChI=1S/C14H21N5O8P2S/c1-15-11-10-12(18-13(17-11)30-2)19(6-16-10)8-3-9(27-29(23,24)25)14(4-7(8)14)5-26-28(20,21)22/h6-9H,3-5H2,1-2H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t7-,8+,9+,14+/m1/s1

>  <InChI Key>
AVJWGKNPHWXPQA-JWUFEOHASA-N

