NP-MRD: Showing NP-Card for 4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate (NP0157892)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 15:22:57 UTC

Updated at

2022-09-02 15:22:57 UTC

NP-MRD ID

NP0157892

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate

Description

4-Hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on 4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022217232D          

 30 32  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
  3 30  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -6.9285    1.5709   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1757    0.5746   -1.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    0.3185   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    1.0165    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    0.7406    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    1.5119    1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -0.2130    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -0.5036    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -1.3742    1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    0.1006    0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -0.1348    0.4638 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0585    1.1302    1.1611 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0147    2.0057    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119    1.7424    0.1068 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3313    3.0425   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    3.8567    0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.8528   -0.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -0.3526   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5717   -1.3156   -0.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -1.0158   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485   -1.9742    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557   -3.2538    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146   -4.2238    0.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -3.5250    0.3600 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -2.5773    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -2.8954    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -0.9258   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -1.9152   -1.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -2.5883   -2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -0.6373   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289    2.5665   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9786    1.5810   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8722    1.3057    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9003    1.7808    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082    0.9524    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    1.7317    2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    2.5031    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.9254    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    0.9090    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    2.2890    2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906    2.0255    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    3.4673   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    2.7998   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258    4.7882    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -0.6730   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -0.0086   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003   -1.7429    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -4.9031    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -3.2649   -3.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645   -3.1585   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -1.8599   -3.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -1.2019   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30  3  1  0
 18 11  1  0
 25 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  1
 12 39  1  1
 13 40  1  0
 14 41  1  1
 15 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  6
 20 46  1  0
 21 47  1  0
 23 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
M  END


  Mrv1652309022217232D          

 30 32  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157892

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C(C(=O)OC2C(O)C(CO)OC2N2C=CC(O)=NC2=O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O9/c1-9-6-10(27-2)7-11(28-3)14(9)18(25)30-16-15(24)12(8-22)29-17(16)21-5-4-13(23)20-19(21)26/h4-7,12,15-17,22,24H,8H2,1-3H3,(H,20,23,26)

> <INCHI_KEY>
DOVSRUBRIYLZCI-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O9

> <MOLECULAR_WEIGHT>
422.39

> <EXACT_MASS>
422.132530296

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.109458996567355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.6456373693333326

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.977565038550019

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.157980951763908

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980319758909687

> <JCHEM_POLAR_SURFACE_AREA>
147.35

> <JCHEM_REFRACTIVITY>
100.6769

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.044  -2.739   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.382  -7.333   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.564  -4.680   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.377  -2.739   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.771  -1.312   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -3.162  -0.757   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.553  -0.202   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   27                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   11   19                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25                                                            
CONECT   27    7   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27    3                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
4-Hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoic acid	Generator

Chemical Formula

C₁₉H₂₂N₂O₉

Average Mass

422.3900 Da

Monoisotopic Mass

422.13253 Da

IUPAC Name

4-hydroxy-2-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate

Traditional Name

4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(C(=O)OC2C(O)C(CO)OC2N2C=CC(O)=NC2=O)C(OC)=C1

InChI Identifier

InChI=1S/C19H22N2O9/c1-9-6-10(27-2)7-11(28-3)14(9)18(25)30-16-15(24)12(8-22)29-17(16)21-5-4-13(23)20-19(21)26/h4-7,12,15-17,22,24H,8H2,1-3H3,(H,20,23,26)

InChI Key

DOVSRUBRIYLZCI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Not Available

Direct Parent

Pyrimidine nucleosides

Alternative Parents

Substituents

Pyrimidine nucleoside
Glycosyl compound
N-glycosyl compound
O-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Pentose monosaccharide
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Toluene
Pyrimidone
Alkyl aryl ether
Hydroxypyrimidine
Monocyclic benzene moiety
Benzenoid
Pyrimidine
Hydropyrimidine
Monosaccharide
Heteroaromatic compound
Oxolane
Carboxylic acid ester
Secondary alcohol
Azacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.36	ALOGPS
logP	0.65	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.35 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.68 m³·mol⁻¹	ChemAxon
Polarizability	41.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156602818

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate (NP0157892)

MOL for NP0157892 (4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate)

3D MOL for NP0157892 (4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate)

3D SDF for NP0157892 (4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate)

3D-SDF for NP0157892 (4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate)

PDB for NP0157892 (4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate)

3D PDB for NP0157892 (4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate)

SMILES for NP0157892 (4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate)

INCHI for NP0157892 (4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate)

Structure for NP0157892 (4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate)

3D Structure for NP0157892 (4-hydroxy-2-(4-hydroxy-2-oxopyrimidin-1-yl)-5-(hydroxymethyl)oxolan-3-yl 2,4-dimethoxy-6-methylbenzoate)