3D structure for Cidofovir diphosphate

163311
  -OEChem-06092111153D

37 37  0     1  0  0  0  0  0999 V2000
    3.0264    0.2594   -0.5593 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.3232    2.2586    0.7661 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -1.1974   -0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -4.5026    1.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    1.4572   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -0.2609   -2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    0.6258   -0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -0.3497   -2.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    3.4141    0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    3.0640    1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866    1.3985    1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -1.0920   -0.1505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    1.0198   -1.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474    2.4194   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -2.2036    0.4738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1575   -2.3256   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -3.5025    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -1.0482    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -0.8289    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -0.1463   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    0.2866    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193    1.2542   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -1.8999    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -3.1143    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -2.6214   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -3.4410    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801   -3.8422   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -0.8043    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -1.9118    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -1.5813    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    0.5005    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -5.3239    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056    0.2828   -2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520    2.6305    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980    3.1086   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    3.9879    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    3.5702    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  6 33  1  0  0  0  0
  8 20  2  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  2  0  0  0  0
 14 22  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03373

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SZWFTLGNTAKMDI-LURJTMIESA-N/SDF?record_type=3d

> <SMILES>
NC1=NC(=O)N(C[C@@H](CO)OCP(O)(=O)OP(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O9P2/c9-7-1-2-11(8(13)10-7)3-6(4-12)19-5-21(14,15)20-22(16,17)18/h1-2,6,12H,3-5H2,(H,14,15)(H2,9,10,13)(H2,16,17,18)/t6-/m0/s1

> <INCHI_KEY>
SZWFTLGNTAKMDI-LURJTMIESA-N

> <FORMULA>
C8H15N3O9P2

> <MOLECULAR_WEIGHT>
359.168

> <EXACT_MASS>
359.028353071

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9737036553331684

> <JCHEM_AVERAGE_POLARIZABILITY>
28.956786188832872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-2.774038588446357

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9994527011006897

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.57325960894642

> <JCHEM_PKA_STRONGEST_BASIC>
4.62650612958833

> <JCHEM_POLAR_SURFACE_AREA>
192.20999999999998

> <JCHEM_REFRACTIVITY>
71.3008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Cidofovir diphosphate

Structure for Cidofovir diphosphate