NP-MRD: Showing NP-Card for 4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate (NP0285386)

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Record Information

Version

2.0

Created at

2022-09-09 13:32:33 UTC

Updated at

2022-09-09 13:32:33 UTC

NP-MRD ID

NP0285386

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate

Description

4-Hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-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-(hydroxymethyl)-5-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215322D          

 30 32  0  0  0  0            999 V2000
    0.0000   -0.0000    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
    1.4289    2.4750    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    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 O   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  1  0  0  0  0
  8 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -2.7187   -1.0488   -4.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -1.1686   -3.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -1.3417   -2.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338   -1.8585   -2.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873   -2.0652   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9954   -2.5815   -1.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300   -1.7512   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -1.2432   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.9267    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855   -1.0328   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -0.4891   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -0.3158   -2.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -0.1645   -0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689    0.3645   -0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2734    1.6907    0.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5272    2.8396   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957    2.8771   -1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    1.6452    1.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    0.3505    1.7043 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9198    0.2959    2.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -0.7314    2.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -0.7295    3.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    0.3456    2.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420    0.4036    3.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399    1.3625    2.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8964    2.4961    1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299    1.3306    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    2.3345    1.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -0.4816    0.5107 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3369   -0.8878   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369   -1.2146   -5.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.0939   -5.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -1.8274   -5.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325   -2.0994   -3.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406   -3.5940   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5680   -1.9225    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -1.1303    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -1.5810    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.1512    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    0.4635   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    1.8871    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    2.7417   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006    3.8186   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    2.6819   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -0.0233    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840   -1.5683    3.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846   -1.5395    3.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    2.7885    2.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    3.3575    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    2.3637    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -1.4124    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -1.7660   -0.6467 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  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 29  1  0
 29 30  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 10  3  1  0
 29 14  1  0
 27 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 14 40  1  6
 15 41  1  1
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  1
 29 51  1  1
 30 52  1  0
 21 46  1  0
 22 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END


  Mrv1652309092215322D          

 30 32  0  0  0  0            999 V2000
    0.0000   -0.0000    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
    1.4289    2.4750    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    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 O   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  1  0  0  0  0
  8 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC(C)=C1C(=O)OC1C(CO)OC(C1O)N1C=CC(=O)N(C)C1=O

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

> <INCHI_KEY>
CIJRLBYKDKLPQB-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O9

> <MOLECULAR_WEIGHT>
422.39

> <EXACT_MASS>
422.132530296

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.56953303655585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate

> <JCHEM_LOGP>
0.35591857466666593

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.700014263878668

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.659516374294146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981024066065298

> <JCHEM_POLAR_SURFACE_AREA>
146.07

> <JCHEM_REFRACTIVITY>
100.76959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.189  -3.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -2.778  -7.011   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -4.310  -6.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.499  -4.358   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27                                                            
CONECT   29   19   14   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
4-Hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoic acid	Generator

Chemical Formula

C₁₉H₂₂N₂O₉

Average Mass

422.3900 Da

Monoisotopic Mass

422.13253 Da

IUPAC Name

4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate

Traditional Name

4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=CC(C)=C1C(=O)OC1C(CO)OC(C1O)N1C=CC(=O)N(C)C1=O

InChI Identifier

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

InChI Key

CIJRLBYKDKLPQB-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
O-methoxybenzoic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
N-glycosyl compound
Glycosyl compound
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Benzoyl
M-cresol
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Pyrimidone
Monosaccharide
Monocyclic benzene moiety
Hydropyrimidine
Benzenoid
Pyrimidine
Vinylogous amide
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Urea
Lactam
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Azacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
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	ChemAxon
pKa (Strongest Acidic)	8.66	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	146.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.77 m³·mol⁻¹	ChemAxon
Polarizability	40.57 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

162870339

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-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate (NP0285386)

MOL for NP0285386 (4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate)

3D MOL for NP0285386 (4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate)

3D SDF for NP0285386 (4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate)

3D-SDF for NP0285386 (4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate)

PDB for NP0285386 (4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate)

3D PDB for NP0285386 (4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate)

SMILES for NP0285386 (4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate)

INCHI for NP0285386 (4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate)

Structure for NP0285386 (4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate)

3D Structure for NP0285386 (4-hydroxy-2-(hydroxymethyl)-5-(3-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl 4-hydroxy-2-methoxy-6-methylbenzoate)