3D structure for 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine (DB08741)

10247560
  -OEChem-10051721263D

48 51  0     1  0  0  0  0  0999 V2000
    2.9566   -0.5414    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    1.9860   -0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    3.7443   -0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5126    0.0948   -0.7476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -2.1033   -0.3186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920    1.9899    0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063   -1.7956   -1.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -2.6924   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -2.8410   -1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380   -4.0268   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -1.9511    0.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5799   -2.3496    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    0.2652    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706   -1.5088    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -0.1523    0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857    0.7486    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    1.5746   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812    0.3660    1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    2.0536    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.4665    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -0.1952    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    0.5912    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321    3.0745   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -1.5394    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    3.9823   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4676   -1.2407   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -2.5320   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -2.4355   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538   -2.8019   -2.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -4.7832   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077   -4.4184    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621   -2.1887    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -3.3636    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573   -1.8518    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -0.3372    2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0901    1.2294    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.7696    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -2.2521    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    3.1488    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773    4.0107   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062    2.9071   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268    3.7491   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    3.3876   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    5.0416   -2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    2.5241   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    2.3338    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610   -1.1882   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -2.7936   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  2  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 26  2  0  0  0  0
  6 22  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 38  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08741

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(OC2=C(OC)C(OC)=CC(CC3=C(N)N=C(N)N=C3)=C2C=C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1

> <INCHI_KEY>
HWJPWWYTGBZDEG-AWEZNQCLSA-N

> <FORMULA>
C19H22N4O3

> <MOLECULAR_WEIGHT>
354.403

> <EXACT_MASS>
354.16919059

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9341218081337462

> <JCHEM_AVERAGE_POLARIZABILITY>
37.51225449555695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.4853946479999998

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.32292783046178

> <JCHEM_PKA_STRONGEST_BASIC>
7.153362557172137

> <JCHEM_POLAR_SURFACE_AREA>
105.51

> <JCHEM_REFRACTIVITY>
101.9948

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 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 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine (DB08741)

Structure for 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine (DB08741)