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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:13:25 UTC

Update Date

2021-09-26 23:01:35 UTC

HMDB ID

HMDB0250240

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cifostodine

Description

Cifostodine belongs to the class of organic compounds known as 2',3'-cyclic pyrimidine nucleotides. These are pyrimidine nucleotides in which the oxygen atoms linked to the C2 and C3 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group. Based on a literature review very few articles have been published on Cifostodine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cifostodine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cifostodine 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

HMDB0250240
     RDKit          3D
Cifostodine
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.3711    1.0135    0.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341    0.5718    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    0.4400   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.0070   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -0.2852   -0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -0.7239   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.0309    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -0.8947    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -2.3077    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   -2.2490    0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -0.2291   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    0.7479   -0.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    2.0709   -0.1719 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3487    3.3083   -1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    2.2672    1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    1.4718   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    0.4034   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -0.1486    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.4237    2.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.2695    1.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580    1.9524    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108    0.4451    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    0.6767   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -0.0817   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -1.5758   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -0.3169    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -2.8513   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -2.8455    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -1.4971    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -0.9451   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    2.1475    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    0.6133   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  2  0
 17  6  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 15 31  1  0
 17 32  1  0
M  END

  Mrv1652309112109132D          

 20 22  0  0  0  0            999 V2000
   -1.3168   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041   -2.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -3.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -4.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -0.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -1.2195    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250240

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=C1)C1OC(CO)C2OP(O)(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)

> <INCHI_KEY>
NMPZCCZXCOMSDQ-UHFFFAOYSA-N

> <FORMULA>
C9H12N3O7P

> <MOLECULAR_WEIGHT>
305.183

> <EXACT_MASS>
305.041286736

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.47590875130136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2lambda5-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-2.1223909271997674

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.58489291339258

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7684208454494499

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17106931240381396

> <JCHEM_POLAR_SURFACE_AREA>
143.91000000000003

> <JCHEM_REFRACTIVITY>
61.63870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-1-[2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2lambda5-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250240
     RDKit          3D
Cifostodine
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.3711    1.0135    0.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341    0.5718    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    0.4400   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.0070   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -0.2852   -0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -0.7239   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.0309    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -0.8947    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -2.3077    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   -2.2490    0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -0.2291   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    0.7479   -0.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    2.0709   -0.1719 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3487    3.3083   -1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    2.2672    1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    1.4718   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    0.4034   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -0.1486    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.4237    2.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.2695    1.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580    1.9524    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108    0.4451    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    0.6767   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -0.0817   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -1.5758   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -0.3169    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -2.8513   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -2.8455    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -1.4971    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -0.9451   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    2.1475    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    0.6133   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  2  0
 17  6  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 15 31  1  0
 17 32  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.458  -5.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.982  -4.277   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.476  -3.956   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.555  -5.101   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.061  -4.781   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.079  -6.565   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.428  -6.886   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.904  -8.350   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.982   1.785   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.929   0.000   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0       3.834  -1.246   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0       4.979  -0.215   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.929  -2.492   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.979  -2.276   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10   13                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17   10                                                       
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0250240
HETATM    1  N1  UNL     1       5.371   1.013   0.604  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.034   0.572   0.400  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.545   0.440  -0.890  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.236   0.007  -1.069  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.438  -0.285  -0.023  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.103  -0.724  -0.311  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.635  -1.031   0.801  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.975  -0.895   0.511  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.564  -2.308   0.485  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.919  -2.249   0.198  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.095  -0.229  -0.822  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.040   0.748  -0.909  1.00  0.00           O  
HETATM   13  P1  UNL     1      -2.270   2.071  -0.172  1.00  0.00           P  
HETATM   14  O4  UNL     1      -2.349   3.308  -1.014  1.00  0.00           O  
HETATM   15  O5  UNL     1      -2.942   2.267   1.352  1.00  0.00           O  
HETATM   16  O6  UNL     1      -0.673   1.472  -0.077  1.00  0.00           O  
HETATM   17  C8  UNL     1      -0.726   0.403  -0.946  1.00  0.00           C  
HETATM   18  C9  UNL     1       1.937  -0.149   1.213  1.00  0.00           C  
HETATM   19  O7  UNL     1       1.185  -0.424   2.186  1.00  0.00           O  
HETATM   20  N3  UNL     1       3.204   0.270   1.420  1.00  0.00           N  
HETATM   21  H1  UNL     1       5.558   1.952   1.023  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.211   0.445   0.355  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.191   0.677  -1.744  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.895  -0.082  -2.092  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.121  -1.576  -1.038  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.528  -0.317   1.283  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.054  -2.851  -0.346  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.326  -2.845   1.416  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.369  -1.497   0.693  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.202  -0.945  -1.661  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.938   2.148   1.245  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.425   0.613  -1.967  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3   20   20
CONECT    3    4    4   23
CONECT    4    5   24
CONECT    5    6   18
CONECT    6    7   17   25
CONECT    7    8
CONECT    8    9   11   26
CONECT    9   10   27   28
CONECT   10   29
CONECT   11   12   17   30
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   31
CONECT   16   17
CONECT   17   32
CONECT   18   19   19   20
END

HMDB0250240
     RDKit          3D
Cifostodine
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.3711    1.0135    0.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341    0.5718    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    0.4400   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.0070   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -0.2852   -0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -0.7239   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -1.0309    0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753   -0.8947    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -2.3077    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   -2.2490    0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -0.2291   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396    0.7479   -0.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    2.0709   -0.1719 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3487    3.3083   -1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    2.2672    1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    1.4718   -0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    0.4034   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -0.1486    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.4237    2.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    0.2695    1.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580    1.9524    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108    0.4451    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    0.6767   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -0.0817   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -1.5758   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -0.3169    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -2.8513   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -2.8455    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -1.4971    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -0.9451   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    2.1475    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    0.6133   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  2  0
 17  6  1  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 15 31  1  0
 17 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₂N₃O₇P

Average Molecular Weight

305.183

Monoisotopic Molecular Weight

305.041286736

IUPAC Name

4-amino-1-[2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2lambda5-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-1,2-dihydropyrimidin-2-one

Traditional Name

4-amino-1-[2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2lambda5-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidin-2-one

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(C=C1)C1OC(CO)C2OP(O)(=O)OC12

InChI Identifier

InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)

InChI Key

NMPZCCZXCOMSDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2',3'-cyclic pyrimidine nucleotides. These are pyrimidine nucleotides in which the oxygen atoms linked to the C2 and C3 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Cyclic pyrimidine nucleotides

Direct Parent

2',3'-cyclic pyrimidine nucleotides

Alternative Parents

Substituents

2',3'-cyclic pyrimidine ribonucleotide
Ribonucleoside 3'-phosphate
Aminopyrimidine
Pyrimidone
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Pyrimidine
Imidolactam
Heteroaromatic compound
Tetrahydrofuran
1,3_dioxaphospholane
Organoheterocyclic compound
Oxacycle
Azacycle
Organic oxide
Primary alcohol
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Organic nitrogen compound
Primary amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (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	-1.8	ALOGPS
logP	-2.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	-0.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	143.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	61.64 m³·mol⁻¹	ChemAxon
Polarizability	25.48 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-2H]-	186.401	30932474
DeepCCS	[M+Na]+	162.567	30932474
AllCCS	[M+H]+	167.1	32859911
AllCCS	[M+H-H2O]+	163.7	32859911
AllCCS	[M+NH4]+	170.3	32859911
AllCCS	[M+Na]+	171.2	32859911
AllCCS	[M-H]-	160.6	32859911
AllCCS	[M+Na-2H]-	160.2	32859911
AllCCS	[M+HCOO]-	159.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cifostodine	NC1=NC(=O)N(C=C1)C1OC(CO)C2OP(O)(=O)OC12	3788.0	Standard polar	33892256
Cifostodine	NC1=NC(=O)N(C=C1)C1OC(CO)C2OP(O)(=O)OC12	2600.0	Standard non polar	33892256
Cifostodine	NC1=NC(=O)N(C=C1)C1OC(CO)C2OP(O)(=O)OC12	3037.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cifostodine,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(N)=NC2=O)C2OP(=O)(O[Si](C)(C)C)OC12	2819.2	Semi standard non polar	33892256
Cifostodine,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(N)=NC2=O)C2OP(=O)(O[Si](C)(C)C)OC12	2879.1	Standard non polar	33892256
Cifostodine,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(N)=NC2=O)C2OP(=O)(O[Si](C)(C)C)OC12	3857.8	Standard polar	33892256
Cifostodine,2TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C3OP(=O)(O)OC32)C=C1	2889.7	Semi standard non polar	33892256
Cifostodine,2TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C3OP(=O)(O)OC32)C=C1	2851.4	Standard non polar	33892256
Cifostodine,2TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C3OP(=O)(O)OC32)C=C1	4049.7	Standard polar	33892256
Cifostodine,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO)C3OP(=O)(O[Si](C)(C)C)OC32)C=C1	2884.1	Semi standard non polar	33892256
Cifostodine,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO)C3OP(=O)(O[Si](C)(C)C)OC32)C=C1	2873.3	Standard non polar	33892256
Cifostodine,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO)C3OP(=O)(O[Si](C)(C)C)OC32)C=C1	3879.4	Standard polar	33892256
Cifostodine,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(=O)N(C2OC(CO)C3OP(=O)(O)OC32)C=C1)[Si](C)(C)C	2859.0	Semi standard non polar	33892256
Cifostodine,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(=O)N(C2OC(CO)C3OP(=O)(O)OC32)C=C1)[Si](C)(C)C	2939.1	Standard non polar	33892256
Cifostodine,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(=O)N(C2OC(CO)C3OP(=O)(O)OC32)C=C1)[Si](C)(C)C	4113.9	Standard polar	33892256
Cifostodine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C3OP(=O)(O[Si](C)(C)C)OC32)C=C1	2900.9	Semi standard non polar	33892256
Cifostodine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C3OP(=O)(O[Si](C)(C)C)OC32)C=C1	2934.0	Standard non polar	33892256
Cifostodine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C3OP(=O)(O[Si](C)(C)C)OC32)C=C1	3608.1	Standard polar	33892256
Cifostodine,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C2OP(=O)(O)OC12	2850.0	Semi standard non polar	33892256
Cifostodine,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C2OP(=O)(O)OC12	2979.9	Standard non polar	33892256
Cifostodine,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C2OP(=O)(O)OC12	3752.8	Standard polar	33892256
Cifostodine,3TMS,isomer #3	C[Si](C)(C)OP1(=O)OC2C(CO)OC(N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)C2O1	2871.0	Semi standard non polar	33892256
Cifostodine,3TMS,isomer #3	C[Si](C)(C)OP1(=O)OC2C(CO)OC(N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)C2O1	3013.2	Standard non polar	33892256
Cifostodine,3TMS,isomer #3	C[Si](C)(C)OP1(=O)OC2C(CO)OC(N3C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC3=O)C2O1	3585.4	Standard polar	33892256
Cifostodine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C2OP(=O)(O[Si](C)(C)C)OC12	2884.2	Semi standard non polar	33892256
Cifostodine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C2OP(=O)(O[Si](C)(C)C)OC12	3030.3	Standard non polar	33892256
Cifostodine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C2OP(=O)(O[Si](C)(C)C)OC12	3357.6	Standard polar	33892256
Cifostodine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(N)=NC2=O)C2OP(=O)(O[Si](C)(C)C(C)(C)C)OC12	3234.4	Semi standard non polar	33892256
Cifostodine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(N)=NC2=O)C2OP(=O)(O[Si](C)(C)C(C)(C)C)OC12	3330.2	Standard non polar	33892256
Cifostodine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(N)=NC2=O)C2OP(=O)(O[Si](C)(C)C(C)(C)C)OC12	4010.9	Standard polar	33892256
Cifostodine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C3OP(=O)(O)OC32)C=C1	3318.4	Semi standard non polar	33892256
Cifostodine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C3OP(=O)(O)OC32)C=C1	3339.3	Standard non polar	33892256
Cifostodine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C3OP(=O)(O)OC32)C=C1	4173.4	Standard polar	33892256
Cifostodine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CO)C3OP(=O)(O[Si](C)(C)C(C)(C)C)OC32)C=C1	3341.9	Semi standard non polar	33892256
Cifostodine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CO)C3OP(=O)(O[Si](C)(C)C(C)(C)C)OC32)C=C1	3330.3	Standard non polar	33892256
Cifostodine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CO)C3OP(=O)(O[Si](C)(C)C(C)(C)C)OC32)C=C1	4042.6	Standard polar	33892256
Cifostodine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2OC(CO)C3OP(=O)(O)OC32)C=C1)[Si](C)(C)C(C)(C)C	3268.4	Semi standard non polar	33892256
Cifostodine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2OC(CO)C3OP(=O)(O)OC32)C=C1)[Si](C)(C)C(C)(C)C	3368.3	Standard non polar	33892256
Cifostodine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2OC(CO)C3OP(=O)(O)OC32)C=C1)[Si](C)(C)C(C)(C)C	4140.8	Standard polar	33892256
Cifostodine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C3OP(=O)(O[Si](C)(C)C(C)(C)C)OC32)C=C1	3532.4	Semi standard non polar	33892256
Cifostodine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C3OP(=O)(O[Si](C)(C)C(C)(C)C)OC32)C=C1	3567.8	Standard non polar	33892256
Cifostodine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C3OP(=O)(O[Si](C)(C)C(C)(C)C)OC32)C=C1	3885.1	Standard polar	33892256
Cifostodine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C2OP(=O)(O)OC12	3475.6	Semi standard non polar	33892256
Cifostodine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C2OP(=O)(O)OC12	3625.1	Standard non polar	33892256
Cifostodine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C2OP(=O)(O)OC12	3926.0	Standard polar	33892256
Cifostodine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP1(=O)OC2C(CO)OC(N3C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)C2O1	3469.2	Semi standard non polar	33892256
Cifostodine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP1(=O)OC2C(CO)OC(N3C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)C2O1	3618.0	Standard non polar	33892256
Cifostodine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP1(=O)OC2C(CO)OC(N3C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC3=O)C2O1	3789.1	Standard polar	33892256
Cifostodine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C2OP(=O)(O[Si](C)(C)C(C)(C)C)OC12	3632.8	Semi standard non polar	33892256
Cifostodine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C2OP(=O)(O[Si](C)(C)C(C)(C)C)OC12	3831.5	Standard non polar	33892256
Cifostodine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C2OP(=O)(O[Si](C)(C)C(C)(C)C)OC12	3651.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cifostodine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00rx-5940000000-8ab4c4a156dd13eee927	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cifostodine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cifostodine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cifostodine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cifostodine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cifostodine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cifostodine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cifostodine GC-MS (TBDMS_1_3) - 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 - Cifostodine 10V, Positive-QTOF	splash10-03di-0903000000-88b3fcac211e9ba6e75e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cifostodine 20V, Positive-QTOF	splash10-03di-1902000000-4245b167806855aff9e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cifostodine 40V, Positive-QTOF	splash10-03di-4910000000-79205f4822760cdb609d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cifostodine 10V, Negative-QTOF	splash10-0w29-0409000000-f8f0a161b78ae9d4d448	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cifostodine 20V, Negative-QTOF	splash10-01ox-9543000000-63b886b4a09466e8c05b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cifostodine 40V, Negative-QTOF	splash10-000x-9250000000-0c74f4f2bc95cd02b0f7	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

369711

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

417654

PDB ID

Not Available

ChEBI ID

181564

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 Cifostodine (HMDB0250240)

MOL for HMDB0250240 (Cifostodine)

3D MOL for HMDB0250240 (Cifostodine)

3D SDF for HMDB0250240 (Cifostodine)

3D-SDF for HMDB0250240 (Cifostodine)

PDB for HMDB0250240 (Cifostodine)

3D PDB for HMDB0250240 (Cifostodine)

SMILES for HMDB0250240 (Cifostodine)

INCHI for HMDB0250240 (Cifostodine)

Structure for HMDB0250240 (Cifostodine)

3D Structure for HMDB0250240 (Cifostodine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra