NP-MRD: Showing NP-Card for 2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine (NP0137658)

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Record Information

Version

2.0

Created at

2022-05-31 16:02:17 UTC

Updated at

2022-05-31 16:02:17 UTC

NP-MRD ID

NP0137658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine

Description

161599-46-8 Belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Based on a literature review very few articles have been published on 161599-46-8.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218022D          

 27 28  0  0  1  0            999 V2000
   -0.0206   -0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7524   -3.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5129   -2.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   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
   -1.4884   -3.7557    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  2  0  0  0  0  0  0  0  0  0
    0.8317   -1.9774    0.0000 H   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
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    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
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    6.4782   -0.4635   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6078   -0.4110   -1.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -0.3170   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -0.2868    0.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2418   -0.1882    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -0.1591    2.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -0.1172    0.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -0.0147    0.8285 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4577   -1.2656    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -1.7536    0.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1916   -2.6914   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -0.5894   -0.2770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4329   -0.4854    0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -0.5289   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -0.4223   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955   -0.6648   -1.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    0.6049    0.0978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9896    1.4772    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    2.7960    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    3.5963    1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    3.2594   -0.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -0.1455   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -0.2467   -1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -0.2795   -3.2405 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.7682    2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.5864    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -2.3877    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -2.7706   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -3.7098   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -2.2599   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -0.7015   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9583   -0.0531    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928   -1.4211   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4786    0.2443   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    1.2031   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    3.5510    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    3.2169    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    4.6561    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -0.0890   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
  3  2  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 10  1  0
  5  7  1  0
 10 27  1  1
 11 28  1  0
 11 29  1  0
 11 30  1  0
  8 26  1  1
 22 39  1  0
  2  1  1  0
  6 25  1  0
 17 35  1  6
 20 36  1  0
 20 37  1  0
 20 38  1  0
 12 31  1  6
 15 32  1  0
 15 33  1  0
 15 34  1  0
M  END


  Mrv1652305312218022D          

 27 28  0  0  1  0            999 V2000
   -0.0206   -0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7524   -3.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -3.6695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5129   -2.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   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
   -1.4884   -3.7557    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  2  0  0  0  0  0  0  0  0  0
    0.8317   -1.9774    0.0000 H   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
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    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
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C)O[C@@]([H])(N2C=C(F)C(=N)N=C2O)[C@]([H])(OC(C)=O)[C@]1([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1

> <INCHI_KEY>
NWJBWNIUGNXJGO-RPULLILYSA-N

> <FORMULA>
C13H16FN3O6

> <MOLECULAR_WEIGHT>
329.284

> <EXACT_MASS>
329.10231341

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.5453232579376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-4-(acetyloxy)-2-(5-fluoro-2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-5-methyloxolan-3-yl acetate

> <JCHEM_LOGP>
0.3092238733333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.508062738017804

> <JCHEM_PKA_STRONGEST_BASIC>
0.07622936136471192

> <JCHEM_POLAR_SURFACE_AREA>
121.51000000000002

> <JCHEM_REFRACTIVITY>
82.91949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-4-(acetyloxy)-2-(5-fluoro-2-hydroxy-4-iminopyrimidin-1-yl)-5-methyloxolan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -0.038  -1.611   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       1.405  -6.052   0.000  0.00  0.00           H+0
HETATM    7  N   UNK     0       3.009  -5.926   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       6.977  -6.850   0.000  0.00  0.00           F+0
HETATM   11  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.724  -9.663   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.288  -8.578   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.851  -7.494   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      -0.957  -4.439   0.000  0.00  0.00           H+0
HETATM   18  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.499  -4.358   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       1.552  -3.691   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.553  -0.202   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   22                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   16                                             
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    7   15                                                  
CONECT   15   14                                                            
CONECT   16    5   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16    2   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₆FN₃O₆

Average Mass

329.2840 Da

Monoisotopic Mass

329.10231 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

161599-46-8

SMILES

[H][C@]1(C)O[C@@]([H])(N2C=C(F)C(=N)N=C2O)[C@]([H])(OC(C)=O)[C@]1([H])OC(C)=O

InChI Identifier

InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1

InChI Key

NWJBWNIUGNXJGO-RPULLILYSA-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 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

5'-deoxyribonucleosides

Sub Class

Not Available

Direct Parent

5'-deoxyribonucleosides

Alternative Parents

Substituents

5'-deoxyribonucleoside
Glycosyl compound
N-glycosyl compound
Aminopyrimidine
Pyrimidone
Halopyrimidine
Aryl fluoride
Aryl halide
Dicarboxylic acid or derivatives
Imidolactam
Pyrimidine
Hydropyrimidine
Heteroaromatic compound
Tetrahydrofuran
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Primary amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Carbonyl group
Organic oxide
Organopnictogen compound
Organooxygen compound
Organohalogen compound
Organofluoride
Organonitrogen 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

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

9984300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11809635

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine (NP0137658)

MOL for NP0137658 (2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine)

3D MOL for NP0137658 (2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine)

3D SDF for NP0137658 (2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine)

3D-SDF for NP0137658 (2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine)

PDB for NP0137658 (2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine)

3D PDB for NP0137658 (2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine)

SMILES for NP0137658 (2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine)

INCHI for NP0137658 (2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine)

Structure for NP0137658 (2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine)

3D Structure for NP0137658 (2'',3''-Di-O-acetyl-5''-deoxy-5-fuluro-D-cytidine)