
 CHEMBL215911

 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.1531    0.3675    4.9322 C   0  0  0  0  0
   -0.6522    0.9733    3.8535 C   0  0  0  0  0
   -1.4571    1.5965    2.9174 N   0  0  0  0  0
   -2.8414    1.5572    3.0202 C   0  0  0  0  0
   -3.5998    2.0561    2.1917 O   0  0  0  0  0
   -3.3407    0.9385    4.1342 N   0  0  0  0  0
   -2.6089    0.3655    5.1297 C   0  0  0  0  0
   -3.1082   -0.1250    6.1352 O   0  0  0  0  0
   -0.8909    2.2292    1.7200 C   0  0  0  0  0
   -1.2268    3.7418    1.5461 C   0  0  0  0  0
   -0.0368    4.2031    0.7050 C   0  0  0  0  0
    1.1077    3.3734    1.2853 C   0  0  0  0  0
    0.5465    2.1223    1.7297 O   0  0  0  0  0
    2.2575    3.0698    0.3370 C   0  0  0  0  0
    2.8120    4.2532   -0.2111 O   0  0  0  0  0
    4.0145    4.0349   -1.2501 P   0  0  0  0  0
    5.1821    3.2613   -0.7282 O   0  0  0  0  0
    3.2618    3.3687   -2.4969 O   0  0  0  0  0
    4.3746    5.4779   -1.7988 O   0  0  0  0  0
    5.4138    6.3742   -1.0062 P   0  0  0  0  0
    5.0531    6.7288    0.3940 O   0  0  0  0  0
    6.8380    5.6805   -1.1711 O   0  0  0  0  0
    5.5499    7.6726   -1.9288 O   0  0  0  0  0
   -0.2763    3.9033   -0.6753 O   0  0  0  0  0
   -1.3248    4.5164    2.8055 N   0  0  0  0  0
   -0.5400   -0.1263    5.6735 H   0  0  0  0  0
    0.4217    0.9793    3.6894 H   0  0  0  0  0
   -4.3453    0.9301    4.2423 H   0  0  0  0  0
   -1.2523    1.6707    0.8464 H   0  0  0  0  0
   -2.1704    3.8631    1.0028 H   0  0  0  0  0
    0.1655    5.2776    0.7736 H   0  0  0  0  0
    1.4958    3.8817    2.1771 H   0  0  0  0  0
    1.9190    2.4081   -0.4685 H   0  0  0  0  0
    3.0373    2.5238    0.8811 H   0  0  0  0  0
    2.4895    3.8920   -2.7795 H   0  0  0  0  0
    6.9273    4.8692   -0.6288 H   0  0  0  0  0
    5.5158    8.4814   -1.3873 H   0  0  0  0  0
   -0.9775    4.5131   -0.9732 H   0  0  0  0  0
   -0.6425    4.1527    3.4742 H   0  0  0  0  0
   -2.2330    4.3076    3.2284 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 35  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 36  1  0  0  0
 23 37  1  0  0  0
 24 38  1  0  0  0
 25 39  1  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215911

>  <PubChem CID>
16082708

>  <Formula>
C9H15N3O11P2

>  <Molecular Weight>
403.177000

>  <IUPAC Name>
[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-7.300

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)N

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)N

>  <InChI Std. ID>
InChI=1S/C9H15N3O11P2/c10-6-7(14)4(3-21-25(19,20)23-24(16,17)18)22-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3,10H2,(H,19,20)(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

>  <InChI Key>
DEYDGUCDMRYBLU-XVFCMESISA-N

