NP-MRD: Showing NP-Card for 2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid (NP0249655)

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Record Information

Version

2.0

Created at

2022-09-07 12:16:12 UTC

Updated at

2022-09-07 12:16:12 UTC

NP-MRD ID

NP0249655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid

Description

2-({[5-(Aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,3,4,7-tetrahydro-1H-1,4-diazepine-5-carboxylic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,3,4,7-tetrahydro-1H-1,4-diazepine-5-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072214162D          

 37 40  0  0  0  0            999 V2000
    0.2651    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    6.5947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    5.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    5.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    5.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    4.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    3.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    1.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    0.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    2.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    3.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    3.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    2.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    1.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    1.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    3.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    4.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    5.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    5.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    5.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    6.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    7.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    7.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956    7.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    8.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    8.6646    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END


  Mrv1652309072214162D          

 37 40  0  0  0  0            999 V2000
    0.2651    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    6.5947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    5.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    5.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    5.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    4.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    3.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    1.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    0.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    2.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    3.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416    3.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    2.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    2.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    1.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    1.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    3.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    4.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    5.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    5.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    5.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    6.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    7.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    7.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956    7.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    8.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    8.6646    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC=C(N(C)C(=O)C1C(OC1CC(O)C(CN)O1)C1OC(CC1O)N1C=CC(O)=NC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N5O10/c1-25-5-3-10(21(32)33)26(2)20(31)17(25)19(37-16-8-11(28)13(9-23)35-16)18-12(29)7-15(36-18)27-6-4-14(30)24-22(27)34/h3-4,6,11-13,15-19,28-29H,5,7-9,23H2,1-2H3,(H,32,33)(H,24,30,34)

> <INCHI_KEY>
KHAQYZWENFAJLP-UHFFFAOYSA-N

> <FORMULA>
C22H31N5O10

> <MOLECULAR_WEIGHT>
525.515

> <EXACT_MASS>
525.207092218

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.33331874950373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,3,4,7-tetrahydro-1H-1,4-diazepine-5-carboxylic acid

> <JCHEM_LOGP>
-5.209471451326977

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.660378560018852

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.259952472625981

> <JCHEM_PKA_STRONGEST_BASIC>
9.11552911031971

> <JCHEM_POLAR_SURFACE_AREA>
207.92

> <JCHEM_REFRACTIVITY>
123.29339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.495  12.653   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.006  12.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.349  10.809   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.145   9.848   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.737  10.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.737   8.600   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.070   7.830   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.070   6.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.824   5.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.300   3.921   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.395   2.675   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.840   3.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.746   2.675   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -5.119   1.268   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -5.316   5.385   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.403   7.830   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.242   6.299   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.264   5.979   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.891   4.572   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.422   4.411   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.049   3.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.143   1.758   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.770   0.351   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.612   1.919   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.014   3.326   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.546   3.487   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.034   7.312   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.004   8.457   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.774   9.791   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -4.124  10.809   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.328   9.848   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.467  12.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.507  13.514   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.967  13.514   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.298  14.902   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.237  15.017   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.166  16.174   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   30                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    8                                                       
CONECT   16    6   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
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   18   28                                                       
CONECT   28   27   16   29                                                  
CONECT   29   28                                                            
CONECT   30    5   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    2   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,3,4,7-tetrahydro-1H-1,4-diazepine-5-carboxylate	Generator

Chemical Formula

C₂₂H₃₁N₅O₁₀

Average Mass

525.5150 Da

Monoisotopic Mass

525.20709 Da

IUPAC Name

2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,3,4,7-tetrahydro-1H-1,4-diazepine-5-carboxylic acid

Traditional Name

2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN1CC=C(N(C)C(=O)C1C(OC1CC(O)C(CN)O1)C1OC(CC1O)N1C=CC(O)=NC1=O)C(O)=O

InChI Identifier

InChI=1S/C22H31N5O10/c1-25-5-3-10(21(32)33)26(2)20(31)17(25)19(37-16-8-11(28)13(9-23)35-16)18-12(29)7-15(36-18)27-6-4-14(30)24-22(27)34/h3-4,6,11-13,15-19,28-29H,5,7-9,23H2,1-2H3,(H,32,33)(H,24,30,34)

InChI Key

KHAQYZWENFAJLP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Para-diazepine
Pyrimidone
Hydropyrimidine
Monosaccharide
Pyrimidine
Heteroaromatic compound
Oxolane
Tertiary carboxylic acid amide
Vinylogous amide
Amino acid
Carboxamide group
Lactam
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Urea
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Acetal
Alcohol
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Primary amine
Carbonyl group
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	-5.2	ChemAxon
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	207.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.29 m³·mol⁻¹	ChemAxon
Polarizability	51.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

8205375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10029804

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid (NP0249655)

MOL for NP0249655 (2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid)

3D MOL for NP0249655 (2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid)

3D SDF for NP0249655 (2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid)

3D-SDF for NP0249655 (2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid)

PDB for NP0249655 (2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid)

3D PDB for NP0249655 (2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid)

SMILES for NP0249655 (2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid)

INCHI for NP0249655 (2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid)

Structure for NP0249655 (2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid)

3D Structure for NP0249655 (2-({[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[3-hydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid)