3D structure for 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE (DB04685)

4369390
  -OEChem-10051720403D

60 64  0     1  0  0  0  0  0999 V2000
    1.3049   -3.8213   -1.1539 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -1.0274   -1.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -0.9520   -0.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -1.9656   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3112    2.4650    0.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.5518   -0.3849 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    0.2409    0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -1.5625   -1.4581 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0245   -2.6821   -0.4590 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2756   -2.2530    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586   -1.5876   -0.8559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0557   -0.4309   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.0565   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -0.6688    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495    0.5636    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    1.1506   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -0.8450   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476    0.7429   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674    0.0343    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -0.1399    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    2.4232   -0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -1.9779   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    1.6896    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650    0.7906   -2.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849    1.7677    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059    1.5441    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6609   -0.6207    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    0.3178    3.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    3.4112   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -2.6329    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    2.1471    2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    1.7786   -3.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378   -1.9542    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    1.4611    3.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    3.0890   -3.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -1.9515   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.8992    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.5439    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -3.0861    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -2.3372   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    0.3947   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874   -0.0937   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    0.9238   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    1.0697    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -1.0516    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    2.7028    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   -2.5482   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    2.2105    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -0.2273   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    0.0519    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    2.7622    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4520   -0.0928    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.2216    4.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    4.4276   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -3.6708   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186    3.0220    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944    1.5253   -4.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671   -2.4642    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.8126    4.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    3.8567   -3.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  2  0  0  0  0
  5 26  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 21  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  2  0  0  0  0
 18 43  1  0  0  0  0
 19 27  1  0  0  0  0
 19 44  1  0  0  0  0
 20 28  1  0  0  0  0
 20 45  1  0  0  0  0
 21 29  1  0  0  0  0
 21 46  1  0  0  0  0
 22 30  2  0  0  0  0
 22 47  1  0  0  0  0
 23 31  2  0  0  0  0
 23 48  1  0  0  0  0
 24 32  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 27 33  2  0  0  0  0
 27 52  1  0  0  0  0
 28 34  2  0  0  0  0
 28 53  1  0  0  0  0
 29 35  2  0  0  0  0
 29 54  1  0  0  0  0
 30 33  1  0  0  0  0
 30 55  1  0  0  0  0
 31 34  1  0  0  0  0
 31 56  1  0  0  0  0
 32 35  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04685

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(F)C[C@@]([H])(O[C@]1([H])COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/t23-,24+,26+/m0/s1

> <INCHI_KEY>
GJNIPWYJQUGERM-BFLUCZKCSA-N

> <FORMULA>
C28H25FN2O4

> <MOLECULAR_WEIGHT>
472.5075

> <EXACT_MASS>
472.179835503

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013920415164881451

> <JCHEM_AVERAGE_POLARIZABILITY>
48.775618238398394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-fluoro-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
5.176569334666668

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.855742831055638

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9757681616843827

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
129.16420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 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 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE (DB04685)

Structure for 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE (DB04685)