
 CHEMBL1957446

 45 44  0  0  0  0  0  0  0  0999 V2000
   -1.4510    1.5210    3.4161 C   0  0  0  0  0
   -1.1436    2.3912    2.4519 C   0  0  0  0  0
   -2.1203    2.9982    1.6800 N   0  0  0  0  0
   -3.4703    2.7915    1.9215 C   0  0  0  0  0
   -4.3854    3.3414    1.3114 O   0  0  0  0  0
   -3.7673    1.8769    2.9000 N   0  0  0  0  0
   -2.8625    1.1766    3.6394 C   0  0  0  0  0
   -3.1719    0.2860    4.4212 O   0  0  0  0  0
   -1.7714    3.9858    0.6521 C   0  0  0  0  0
   -1.5187    5.4322    1.1552 C   0  0  0  0  0
   -0.6639    5.9493   -0.0093 C   0  0  0  0  0
    0.2181    4.7327   -0.3471 C   0  0  0  0  0
   -0.6000    3.5736   -0.0590 O   0  0  0  0  0
    0.7474    4.6891   -1.7935 C   0  0  0  0  0
    2.0125    3.8294   -1.9957 C   0  0  0  0  0
    1.8658    2.1743   -1.3435 P   0  0  0  0  0
    1.6611    2.2515    0.1731 O   0  0  0  0  0
    0.5902    1.5065   -1.8476 O   0  0  0  0  0
    3.0109    1.2093   -1.5313 O   0  0  0  0  0
   -1.5408    6.3336   -1.0705 O   0  0  0  0  0
   -0.8284    5.5588    2.4646 N   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    0.6647   -0.4744   -0.8384 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    0.6647   -0.4744   -0.8384 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
   -0.7150    1.0544    4.0570 H   0  0  0  0  0
   -0.1155    2.6757    2.2501 H   0  0  0  0  0
   -4.7462    1.6828    3.0434 H   0  0  0  0  0
   -2.5742    4.0072   -0.0955 H   0  0  0  0  0
   -2.4769    5.9563    1.2400 H   0  0  0  0  0
   -0.0659    6.8282    0.2526 H   0  0  0  0  0
    1.0613    4.7182    0.3547 H   0  0  0  0  0
    0.9933    5.7019   -2.1319 H   0  0  0  0  0
   -0.0403    4.2946   -2.4466 H   0  0  0  0  0
    2.8681    4.3199   -1.5197 H   0  0  0  0  0
    2.2305    3.7701   -3.0679 H   0  0  0  0  0
   -0.9989    6.5690   -1.8429 H   0  0  0  0  0
    0.0785    5.0934    2.4159 H   0  0  0  0  0
   -0.6385    6.5439    2.6449 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  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 34  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 26  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 27 31  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  CHG  4  18  -1  19  -1  22   1  27   1
M  END

>  <Chemical Name>
CHEMBL1957446

>  <PubChem CID>
57401896

>  <Formula>
C10H22N5O7P

>  <Molecular Weight>
355.288000

>  <IUPAC Name>
diazanium;1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(2-phosphonatoethyl)oxolan-2-yl]pyrimidine-2,4-dione

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)CCP(=O)([O-])[O-])O)N.[NH4+].[NH4+]

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CCP(=O)([O-])[O-])O)N.[NH4+].[NH4+]

>  <InChI Std. ID>
InChI=1S/C10H16N3O7P.2H3N/c11-7-8(15)5(2-4-21(17,18)19)20-9(7)13-3-1-6(14)12-10(13)16;;/h1,3,5,7-9,15H,2,4,11H2,(H,12,14,16)(H2,17,18,19);2*1H3/t5-,7-,8-,9-;;/m1../s1

>  <InChI Key>
FYTWZYSXLCUKFG-BAZBJWKESA-N

