3D structure for 9-(5,5-Difluoro-5-Phosphonopentyl)Guanine (DB04260)

448999
  -OEChem-10051720313D

36 37  0     0  0  0  0  0  0999 V2000
   -2.9752    1.1083    0.7806 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7300   -0.4080    0.1215 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.2826   -1.4683 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    0.6132    2.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136    2.2228    0.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    1.5875    0.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    1.6980    1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -1.8420   -0.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    0.2435   -1.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -1.1142    1.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    2.0726   -0.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    2.3272   -2.3401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -1.4566   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -2.8116   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -1.5679   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -2.7600   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -0.2485   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -0.5405   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -2.1567    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -0.0998    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    1.2808    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    1.5694   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -0.7471    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -1.0690   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -3.1652    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -3.5494   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086   -2.2790   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -1.9752    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -3.7535   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062   -2.4629   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -3.1489    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -0.0811   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    1.2007    3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    3.0976    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    1.9298   -3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    3.3094   -2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  7 21  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 32  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 22  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04260

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N=CN2CCCCC(F)(F)P(O)(O)=O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)

> <INCHI_KEY>
JANQQPWTLXUSCD-UHFFFAOYSA-N

> <FORMULA>
C10H14F2N5O4P

> <MOLECULAR_WEIGHT>
337.2198

> <EXACT_MASS>
337.075146883

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5520933848391862

> <JCHEM_AVERAGE_POLARIZABILITY>
28.386340021993878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-1,1-difluoropentyl]phosphonic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-1.464441901688015

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.211156445644021

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8403909585052003

> <JCHEM_PKA_STRONGEST_BASIC>
0.23415419148486605

> <JCHEM_POLAR_SURFACE_AREA>
142.82999999999998

> <JCHEM_REFRACTIVITY>
72.92759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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 9-(5,5-Difluoro-5-Phosphonopentyl)Guanine (DB04260)

Structure for 9-(5,5-Difluoro-5-Phosphonopentyl)Guanine (DB04260)