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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:13:47 UTC

Update Date

2021-09-26 22:53:24 UTC

HMDB ID

HMDB0245127

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fludara

Description

Fludara, also known as beneflur or F-ara-AMP, belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Based on a literature review very few articles have been published on Fludara. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fludara is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fludara is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0245127
     RDKit          3D
Fludara
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.6820    1.6229   -0.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    0.4769   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989   -0.7636   -0.8539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.8289   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461   -3.0815   -1.0424 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -1.6403   -0.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -0.4295    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    0.6644   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.7440    0.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.3612    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    0.0267    0.5911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -0.8331    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -0.1367    1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.3328    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    0.2048    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    0.7198   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    0.6556   -0.0810 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8962    0.9287   -1.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   -0.8920    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    1.8438    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -0.4692   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    0.3658   -1.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -1.4618   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -1.5959   -1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9806    2.1336    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723    1.9543   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979    2.0321    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -1.6304    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    1.4274    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -0.8544    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.8471    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -1.3080   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    2.3091    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -1.0145   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    1.2995   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -2.4460   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -2.5650   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  8  2  1  0
 23 12  1  0
 11  7  1  0
  1 25  1  0
  1 26  1  0
 10 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
M  END


  Mrv1533004261514442D          

 24 26  0  0  0  0            999 V2000
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    4.2713    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    5.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    4.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  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
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
  7 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245127

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(F)=NC2=C1N=CN2C1OC(COP(O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)

> <INCHI_KEY>
GIUYCYHIANZCFB-UHFFFAOYSA-N

> <FORMULA>
C10H13FN5O7P

> <MOLECULAR_WEIGHT>
365.214

> <EXACT_MASS>
365.05366294

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.28398682343051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-1.95006558724491

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2505243560545996

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.340620277516237

> <JCHEM_PKA_STRONGEST_BASIC>
0.5944038542845176

> <JCHEM_POLAR_SURFACE_AREA>
186.07000000000002

> <JCHEM_REFRACTIVITY>
74.93209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fludarabine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245127
     RDKit          3D
Fludara
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.6820    1.6229   -0.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    0.4769   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989   -0.7636   -0.8539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.8289   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461   -3.0815   -1.0424 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -1.6403   -0.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -0.4295    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    0.6644   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.7440    0.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.3612    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    0.0267    0.5911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -0.8331    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -0.1367    1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.3328    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    0.2048    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    0.7198   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    0.6556   -0.0810 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8962    0.9287   -1.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   -0.8920    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    1.8438    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -0.4692   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    0.3658   -1.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -1.4618   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -1.5959   -1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9806    2.1336    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723    1.9543   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979    2.0321    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -1.6304    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    1.4274    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -0.8544    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.8471    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -1.3080   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    2.3091    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -1.0145   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    1.2995   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -2.4460   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -2.5650   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  8  2  1  0
 23 12  1  0
 11  7  1  0
  1 25  1  0
  1 26  1  0
 10 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.161   2.654   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.268   5.364   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.298   6.509   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -0.822   7.973   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -0.347   9.438   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.287   8.449   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.642   7.497   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.454   4.329   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.454   0.978   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   24  F   UNK     0       5.198   0.237   0.000  0.00  0.00           F+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    8                                                            
CONECT   18    7                                                            
CONECT   19    4   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21    3   23                                                  
CONECT   23   22                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0245127
HETATM    1  N1  UNL     1      -5.682   1.623  -0.667  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.879   0.477  -0.533  1.00  0.00           C  
HETATM    3  N2  UNL     1      -5.299  -0.764  -0.854  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.492  -1.829  -0.708  1.00  0.00           C  
HETATM    5  F1  UNL     1      -4.946  -3.081  -1.042  1.00  0.00           F  
HETATM    6  N3  UNL     1      -3.248  -1.640  -0.233  1.00  0.00           N  
HETATM    7  C3  UNL     1      -2.761  -0.429   0.108  1.00  0.00           C  
HETATM    8  C4  UNL     1      -3.588   0.664  -0.042  1.00  0.00           C  
HETATM    9  N4  UNL     1      -2.893   1.744   0.356  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.664   1.361   0.748  1.00  0.00           C  
HETATM   11  N5  UNL     1      -1.595   0.027   0.591  1.00  0.00           N  
HETATM   12  C6  UNL     1      -0.452  -0.833   0.886  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.585  -0.137   1.454  1.00  0.00           O  
HETATM   14  C7  UNL     1       1.402   0.333   0.455  1.00  0.00           C  
HETATM   15  C8  UNL     1       2.887   0.205   0.805  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.581   0.720  -0.299  1.00  0.00           O  
HETATM   17  P1  UNL     1       5.247   0.656  -0.081  1.00  0.00           P  
HETATM   18  O3  UNL     1       5.896   0.929  -1.426  1.00  0.00           O  
HETATM   19  O4  UNL     1       5.661  -0.892   0.418  1.00  0.00           O  
HETATM   20  O5  UNL     1       5.765   1.844   0.979  1.00  0.00           O  
HETATM   21  C9  UNL     1       1.151  -0.469  -0.781  1.00  0.00           C  
HETATM   22  O6  UNL     1       0.634   0.366  -1.792  1.00  0.00           O  
HETATM   23  C10 UNL     1       0.115  -1.462  -0.360  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.826  -1.596  -1.374  1.00  0.00           O  
HETATM   25  H1  UNL     1      -5.981   2.134   0.180  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.972   1.954  -1.600  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.898   2.032   1.116  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.816  -1.630   1.593  1.00  0.00           H  
HETATM   29  H5  UNL     1       1.252   1.427   0.237  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.120  -0.854   0.988  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.114   0.847   1.691  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.296  -1.308  -0.218  1.00  0.00           H  
HETATM   33  H9  UNL     1       6.565   2.309   0.640  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.049  -1.015  -1.139  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.977   1.300  -1.633  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.552  -2.446  -0.075  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.856  -2.565  -1.647  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    6    6
CONECT    6    7
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   27
CONECT   11   12
CONECT   12   13   23   28
CONECT   13   14
CONECT   14   15   21   29
CONECT   15   16   30   31
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   32
CONECT   20   33
CONECT   21   22   23   34
CONECT   22   35
CONECT   23   24   36
CONECT   24   37
END

HMDB0245127
     RDKit          3D
Fludara
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.6820    1.6229   -0.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8795    0.4769   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989   -0.7636   -0.8539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.8289   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461   -3.0815   -1.0424 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -1.6403   -0.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -0.4295    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    0.6644   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.7440    0.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.3612    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    0.0267    0.5911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -0.8331    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -0.1367    1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.3328    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    0.2048    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    0.7198   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    0.6556   -0.0810 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8962    0.9287   -1.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   -0.8920    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    1.8438    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -0.4692   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    0.3658   -1.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -1.4618   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -1.5959   -1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9806    2.1336    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723    1.9543   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979    2.0321    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -1.6304    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    1.4274    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -0.8544    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.8471    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -1.3080   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    2.3091    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -1.0145   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    1.2995   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -2.4460   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -2.5650   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  8  2  1  0
 23 12  1  0
 11  7  1  0
  1 25  1  0
  1 26  1  0
 10 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
 22 35  1  0
 23 36  1  0
 24 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{[5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonate	HMDB
9 beta-D-Arabinofuranosyl-2-fluoroadenine monophosphate	MeSH
Beneflur	MeSH
F-Ara-AMP	MeSH
FaraAMP	MeSH
Fludarabine 5'-monophosphate	MeSH
Fludarabine monophosphate	MeSH
Fludarabine phosphate	MeSH
Fluoro-ara-AMP	MeSH

Chemical Formula

C₁₀H₁₃FN₅O₇P

Average Molecular Weight

365.214

Monoisotopic Molecular Weight

365.05366294

IUPAC Name

{[5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

Traditional Name

fludarabine

CAS Registry Number

Not Available

SMILES

NC1=NC(F)=NC2=C1N=CN2C1OC(COP(O)(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)

InChI Key

GIUYCYHIANZCFB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Halopyrimidine
2-halopyrimidine
Monoalkyl phosphate
Imidolactam
Alkyl phosphate
Aryl fluoride
Aryl halide
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Azole
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Primary amine
Amine
Organofluoride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.5	ALOGPS
logP	-2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.34	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	186.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.93 m³·mol⁻¹	ChemAxon
Polarizability	30.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	170.552	30932474
DeepCCS	[M-H]-	168.194	30932474
DeepCCS	[M-2H]-	202.468	30932474
DeepCCS	[M+Na]+	178.21	30932474
AllCCS	[M+H]+	178.3	32859911
AllCCS	[M+H-H2O]+	175.4	32859911
AllCCS	[M+NH4]+	181.0	32859911
AllCCS	[M+Na]+	181.7	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	171.1	32859911
AllCCS	[M+HCOO]-	170.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fludara	NC1=NC(F)=NC2=C1N=CN2C1OC(COP(O)(O)=O)C(O)C1O	2245.3	Standard non polar	33892256
Fludara	NC1=NC(F)=NC2=C1N=CN2C1OC(COP(O)(O)=O)C(O)C1O	2245.2	Standard non polar	33892256
Fludara	NC1=NC(F)=NC2=C1N=CN2C1OC(COP(O)(O)=O)C(O)C1O	3256.0	Semi standard non polar	33892256
Fludara	NC1=NC(F)=NC2=C1N=CN2C1OC(COP(O)(O)=O)C(O)C1O	3256.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fludara,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC2=C(N)N=C(F)N=C21	3183.1	Semi standard non polar	33892256
Fludara,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC2=C(N)N=C(F)N=C21	2850.3	Standard non polar	33892256
Fludara,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC2=C(N)N=C(F)N=C21	5733.6	Standard polar	33892256
Fludara,2TMS,isomer #3	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O	3154.6	Semi standard non polar	33892256
Fludara,2TMS,isomer #3	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O	2986.7	Standard non polar	33892256
Fludara,2TMS,isomer #3	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O	5200.4	Standard polar	33892256
Fludara,2TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=C(F)N=C21	3141.6	Semi standard non polar	33892256
Fludara,2TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=C(F)N=C21	2939.5	Standard non polar	33892256
Fludara,2TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=C(F)N=C21	4944.0	Standard polar	33892256
Fludara,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O[Si](C)(C)C	3077.2	Semi standard non polar	33892256
Fludara,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O[Si](C)(C)C	2926.8	Standard non polar	33892256
Fludara,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O[Si](C)(C)C	4628.3	Standard polar	33892256
Fludara,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O)C1O	3121.4	Semi standard non polar	33892256
Fludara,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O)C1O	3225.5	Standard non polar	33892256
Fludara,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O)C1O	4467.1	Standard polar	33892256
Fludara,3TMS,isomer #2	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3085.8	Semi standard non polar	33892256
Fludara,3TMS,isomer #2	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2998.0	Standard non polar	33892256
Fludara,3TMS,isomer #2	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4735.1	Standard polar	33892256
Fludara,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O	3071.2	Semi standard non polar	33892256
Fludara,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O	2977.4	Standard non polar	33892256
Fludara,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O	4527.9	Standard polar	33892256
Fludara,3TMS,isomer #4	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3115.1	Semi standard non polar	33892256
Fludara,3TMS,isomer #4	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3016.7	Standard non polar	33892256
Fludara,3TMS,isomer #4	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4560.4	Standard polar	33892256
Fludara,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O	3069.6	Semi standard non polar	33892256
Fludara,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O	3179.9	Standard non polar	33892256
Fludara,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O	4676.0	Standard polar	33892256
Fludara,3TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=C(F)N=C21	3070.3	Semi standard non polar	33892256
Fludara,3TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=C(F)N=C21	2987.2	Standard non polar	33892256
Fludara,3TMS,isomer #6	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=C(F)N=C21	4545.9	Standard polar	33892256
Fludara,3TMS,isomer #7	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3112.7	Semi standard non polar	33892256
Fludara,3TMS,isomer #7	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3027.4	Standard non polar	33892256
Fludara,3TMS,isomer #7	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4573.5	Standard polar	33892256
Fludara,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C21	3069.3	Semi standard non polar	33892256
Fludara,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C21	3187.6	Standard non polar	33892256
Fludara,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C21	4688.3	Standard polar	33892256
Fludara,3TMS,isomer #9	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3127.3	Semi standard non polar	33892256
Fludara,3TMS,isomer #9	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	3120.4	Standard non polar	33892256
Fludara,3TMS,isomer #9	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O	4428.3	Standard polar	33892256
Fludara,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O[Si](C)(C)C	3046.6	Semi standard non polar	33892256
Fludara,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O[Si](C)(C)C	2939.4	Standard non polar	33892256
Fludara,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O[Si](C)(C)C	4301.5	Standard polar	33892256
Fludara,4TMS,isomer #2	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3083.0	Semi standard non polar	33892256
Fludara,4TMS,isomer #2	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2996.7	Standard non polar	33892256
Fludara,4TMS,isomer #2	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4203.4	Standard polar	33892256
Fludara,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C	3056.8	Semi standard non polar	33892256
Fludara,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C	3160.3	Standard non polar	33892256
Fludara,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C	4225.9	Standard polar	33892256
Fludara,4TMS,isomer #4	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3099.8	Semi standard non polar	33892256
Fludara,4TMS,isomer #4	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3043.9	Standard non polar	33892256
Fludara,4TMS,isomer #4	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4114.2	Standard polar	33892256
Fludara,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O	3086.9	Semi standard non polar	33892256
Fludara,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O	3160.7	Standard non polar	33892256
Fludara,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O	4113.9	Standard polar	33892256
Fludara,4TMS,isomer #6	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3097.1	Semi standard non polar	33892256
Fludara,4TMS,isomer #6	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3067.2	Standard non polar	33892256
Fludara,4TMS,isomer #6	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4133.1	Standard polar	33892256
Fludara,4TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C21	3085.0	Semi standard non polar	33892256
Fludara,4TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C21	3180.6	Standard non polar	33892256
Fludara,4TMS,isomer #7	C[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C21	4126.8	Standard polar	33892256
Fludara,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O)C1O)O[Si](C)(C)C	3112.5	Semi standard non polar	33892256
Fludara,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O)C1O)O[Si](C)(C)C	3241.5	Standard non polar	33892256
Fludara,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O)C1O)O[Si](C)(C)C	4002.3	Standard polar	33892256
Fludara,5TMS,isomer #1	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3075.1	Semi standard non polar	33892256
Fludara,5TMS,isomer #1	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3009.5	Standard non polar	33892256
Fludara,5TMS,isomer #1	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3805.9	Standard polar	33892256
Fludara,5TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C	3080.3	Semi standard non polar	33892256
Fludara,5TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C	3113.5	Standard non polar	33892256
Fludara,5TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C	3769.1	Standard polar	33892256
Fludara,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O	3106.6	Semi standard non polar	33892256
Fludara,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O	3142.7	Standard non polar	33892256
Fludara,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O	3714.4	Standard polar	33892256
Fludara,5TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C21	3102.4	Semi standard non polar	33892256
Fludara,5TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C21	3170.0	Standard non polar	33892256
Fludara,5TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C21	3733.1	Standard polar	33892256
Fludara,6TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C	3118.4	Semi standard non polar	33892256
Fludara,6TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C	3097.9	Standard non polar	33892256
Fludara,6TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C	3478.8	Standard polar	33892256
Fludara,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O)C1O	3444.3	Semi standard non polar	33892256
Fludara,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O)C1O	3233.4	Standard non polar	33892256
Fludara,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O)C1O	5683.1	Standard polar	33892256
Fludara,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O	3575.3	Semi standard non polar	33892256
Fludara,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O	3388.9	Standard non polar	33892256
Fludara,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O	4968.0	Standard polar	33892256
Fludara,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O[Si](C)(C)C(C)(C)C	3673.7	Semi standard non polar	33892256
Fludara,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O[Si](C)(C)C(C)(C)C	3527.5	Standard non polar	33892256
Fludara,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O[Si](C)(C)C(C)(C)C	4713.0	Standard polar	33892256
Fludara,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O)C1O	3713.1	Semi standard non polar	33892256
Fludara,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O)C1O	3797.1	Standard non polar	33892256
Fludara,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O)C1O	4509.9	Standard polar	33892256
Fludara,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3689.0	Semi standard non polar	33892256
Fludara,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3644.2	Standard non polar	33892256
Fludara,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4745.4	Standard polar	33892256
Fludara,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O	3671.3	Semi standard non polar	33892256
Fludara,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O	3535.7	Standard non polar	33892256
Fludara,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O	4626.9	Standard polar	33892256
Fludara,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3714.1	Semi standard non polar	33892256
Fludara,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3648.0	Standard non polar	33892256
Fludara,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4619.6	Standard polar	33892256
Fludara,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C1O	3675.7	Semi standard non polar	33892256
Fludara,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C1O	3800.3	Standard non polar	33892256
Fludara,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C1O	4639.6	Standard polar	33892256
Fludara,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=C(F)N=C21	3667.0	Semi standard non polar	33892256
Fludara,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=C(F)N=C21	3556.0	Standard non polar	33892256
Fludara,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=C(F)N=C21	4645.5	Standard polar	33892256
Fludara,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3713.3	Semi standard non polar	33892256
Fludara,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3666.4	Standard non polar	33892256
Fludara,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4631.7	Standard polar	33892256
Fludara,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C21	3670.2	Semi standard non polar	33892256
Fludara,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C21	3806.8	Standard non polar	33892256
Fludara,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C21	4648.3	Standard polar	33892256
Fludara,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	3735.6	Semi standard non polar	33892256
Fludara,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	3680.3	Standard non polar	33892256
Fludara,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O	4538.3	Standard polar	33892256
Fludara,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O[Si](C)(C)C(C)(C)C	3797.7	Semi standard non polar	33892256
Fludara,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O[Si](C)(C)C(C)(C)C	3638.8	Standard non polar	33892256
Fludara,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=C(F)N=C32)C1O[Si](C)(C)C(C)(C)C	4447.7	Standard polar	33892256
Fludara,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3827.9	Semi standard non polar	33892256
Fludara,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3751.8	Standard non polar	33892256
Fludara,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4342.1	Standard polar	33892256
Fludara,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C(C)(C)C	3770.9	Semi standard non polar	33892256
Fludara,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C(C)(C)C	3918.6	Standard non polar	33892256
Fludara,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C(C)(C)C	4275.5	Standard polar	33892256
Fludara,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3840.0	Semi standard non polar	33892256
Fludara,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3754.9	Standard non polar	33892256
Fludara,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4297.2	Standard polar	33892256
Fludara,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C1O	3799.6	Semi standard non polar	33892256
Fludara,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C1O	3900.8	Standard non polar	33892256
Fludara,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C1O	4203.2	Standard polar	33892256
Fludara,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3831.1	Semi standard non polar	33892256
Fludara,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3788.2	Standard non polar	33892256
Fludara,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4315.0	Standard polar	33892256
Fludara,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C21	3792.9	Semi standard non polar	33892256
Fludara,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C21	3929.6	Standard non polar	33892256
Fludara,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C21	4213.2	Standard polar	33892256
Fludara,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	3814.8	Semi standard non polar	33892256
Fludara,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	3903.3	Standard non polar	33892256
Fludara,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	4157.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9722000000-7baa6356a25d01ebde92	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fludara GC-MS (TBDMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludara 10V, Positive-QTOF	splash10-0gb9-0739000000-0a2432fe54cd747158dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludara 20V, Positive-QTOF	splash10-0udi-0900000000-39a5ccbe399632437497	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludara 40V, Positive-QTOF	splash10-0ue9-1900000000-95bab18c4e1da9d2e2a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludara 10V, Negative-QTOF	splash10-03fr-9007000000-af6f060f768fff7d754a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludara 20V, Negative-QTOF	splash10-004i-9000000000-c3325311832d6733ef39	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fludara 40V, Negative-QTOF	splash10-004i-9200000000-5881e700a42b8e5c32fc	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fludarabine

METLIN ID

Not Available

PubChem Compound

3368

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Fludara (HMDB0245127)

MOL for HMDB0245127 (Fludara)

3D MOL for HMDB0245127 (Fludara)

3D SDF for HMDB0245127 (Fludara)

3D-SDF for HMDB0245127 (Fludara)

PDB for HMDB0245127 (Fludara)

3D PDB for HMDB0245127 (Fludara)

SMILES for HMDB0245127 (Fludara)

INCHI for HMDB0245127 (Fludara)

Structure for HMDB0245127 (Fludara)

3D Structure for HMDB0245127 (Fludara)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra