3D structure for Uridine-5'-diphosphate-4-deoxy-4-fluoro-alpha-D-galactose (DB04097)

448872
  -OEChem-01012023263D

59 61  0     1  0  0  0  0  0999 V2000
   -2.6605   -1.8330   -1.4426 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5219   -3.7036   -0.6783 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2515    3.9925    0.2096 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -1.6453    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    0.8575    0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703   -1.5936    3.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    1.0277    2.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -3.3345   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.3236   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307    2.4373    1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   -0.3681    0.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -2.2537   -0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    3.0893    1.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.0828   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -2.7275   -0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404   -4.2032    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213   -2.0050   -2.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -4.6515   -1.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    2.8766   -3.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1020    0.5601   -0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    2.4769   -1.9164 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -1.2963    2.5324 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7524    0.0490    1.8394 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4969   -2.2500    1.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4931   -0.2836    0.5556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2151    1.9215    0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9798    2.8097    0.8289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8802    0.4997    1.1719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7654    2.1712    0.1570 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0312   -2.4442    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -0.0338    0.4756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5097    3.0008    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    1.7273   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927    0.2291   -1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    0.9535   -2.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    2.1878   -2.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -1.3564    3.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.3989    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -3.2238    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.2210    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    1.9341   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845    3.0363    1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    0.5095    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229    2.1108   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439   -1.5001    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -2.8787    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445   -0.9661    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    2.5189   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    4.0100   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046   -2.4786    3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763    1.8343    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509   -0.6696   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881    2.4378    2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -1.2591    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    3.3200   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    0.6648   -2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    3.6118    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608   -3.6697   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -3.5898    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 29  1  0  0  0  0
  5 31  1  0  0  0  0
  6 22  1  0  0  0  0
  6 50  1  0  0  0  0
  7 23  1  0  0  0  0
  7 51  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 26  1  0  0  0  0
 10 53  1  0  0  0  0
 11 28  1  0  0  0  0
 11 54  1  0  0  0  0
 13 32  1  0  0  0  0
 13 57  1  0  0  0  0
 14 33  2  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 19 36  2  0  0  0  0
 20 25  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 33  1  0  0  0  0
 21 36  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 30  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 31  1  0  0  0  0
 28 43  1  0  0  0  0
 29 32  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 34 35  2  0  0  0  0
 34 52  1  0  0  0  0
 35 36  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04097

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)C=CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@]([H])(F)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23FN2O16P2/c16-8-5(3-19)32-14(12(24)10(8)22)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

> <INCHI_KEY>
OAPPZHVTNHJVAL-JZMIEXBBSA-N

> <FORMULA>
C15H23FN2O16P2

> <MOLECULAR_WEIGHT>
568.2928

> <EXACT_MASS>
568.050683927

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0019076045280713

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87272941845306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3R,4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-4.105516304666667

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1763242349717475

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.732598849480052

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9865463647051342

> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995

> <JCHEM_REFRACTIVITY>
104.76369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <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 Uridine-5'-diphosphate-4-deoxy-4-fluoro-alpha-D-galactose (DB04097)

Structure for Uridine-5'-diphosphate-4-deoxy-4-fluoro-alpha-D-galactose (DB04097)