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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 03:53:36 UTC

Update Date

2022-03-07 03:17:56 UTC

HMDB ID

HMDB0062545

Secondary Accession Numbers

HMDB62545

Metabolite Identification

Common Name

2'-deoxycytidine 3'-monophosphate

Description

2'-deoxycytidine 3'-monophosphate is classified as a member of the Ribonucleoside 3'-phosphates. Ribonucleoside 3'-phosphates are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. 2'-deoxycytidine 3'-monophosphate is considered to be soluble (in water) and acidic

Structure

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

HMDB0062545
     RDKit          3D
2'-deoxycytidine 3'-monophosphate
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.8854    0.5731    0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    0.4714    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.4107    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    1.2351    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.1827    0.3430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.0894    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -0.0275   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   -0.1227   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    1.1665    0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    1.8248   -0.4478 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1408    2.7061    0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140    0.6010   -1.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    2.8326   -1.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -1.0617    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -2.4811    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -2.9615   -0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -1.0384    1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -0.7167   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.8070   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.5755   -0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    1.3908    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    2.2627    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    1.9943    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.9672    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -0.9706   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    0.8768   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584   -0.5271   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    0.2690   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    3.7605   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -0.7975    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -2.4536    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -3.1233    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -3.2468   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -2.7037   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 10 11  2  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 17  6  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
M  END


  Mrv1652305171805252D          

 20 21  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  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
    0.0000   -0.0000    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    0.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.8320    0.0000 O   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
    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
   -0.1021   -0.4890    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  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
  9 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7  1  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062545

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(CC1OP(O)(O)=O)N1C=CC(=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)

> <INCHI_KEY>
FVSAHFFHPOLBLL-UHFFFAOYSA-N

> <FORMULA>
C9H14N3O7P

> <MOLECULAR_WEIGHT>
307.199

> <EXACT_MASS>
307.056936801

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.277080127994513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-2.0824906975511404

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.705139020365544

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9552069892873347

> <JCHEM_PKA_STRONGEST_BASIC>
2.4927849532812356

> <JCHEM_POLAR_SURFACE_AREA>
155.9

> <JCHEM_REFRACTIVITY>
75.3195

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062545
     RDKit          3D
2'-deoxycytidine 3'-monophosphate
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.8854    0.5731    0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    0.4714    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.4107    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    1.2351    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.1827    0.3430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.0894    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -0.0275   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   -0.1227   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    1.1665    0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    1.8248   -0.4478 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1408    2.7061    0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140    0.6010   -1.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    2.8326   -1.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -1.0617    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -2.4811    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -2.9615   -0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -1.0384    1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -0.7167   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.8070   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.5755   -0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    1.3908    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    2.2627    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    1.9943    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.9672    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -0.9706   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    0.8768   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584   -0.5271   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    0.2690   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    3.7605   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -0.7975    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -2.4536    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -3.1233    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -3.2468   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -2.7037   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 10 11  2  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 17  6  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+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  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -1.697  -1.233   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -2.017   0.273   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.203  -1.553   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.009  -5.926   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.724  -9.663   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       3.288  -8.578   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.191  -0.913   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.851  -7.494   0.000  0.00  0.00           O+0
CONECT    1    2    4    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    1                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   19                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12   20                                                  
CONECT   19    9                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0062545
HETATM    1  N1  UNL     1       5.885   0.573   0.038  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.595   0.471   0.148  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.834   1.411   0.810  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.469   1.235   0.886  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.826   0.183   0.343  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.424   0.089   0.473  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.336  -0.028  -0.832  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.723  -0.123  -0.192  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.002   1.167   0.224  1.00  0.00           O  
HETATM   10  P1  UNL     1      -3.382   1.825  -0.448  1.00  0.00           P  
HETATM   11  O2  UNL     1      -4.141   2.706   0.508  1.00  0.00           O  
HETATM   12  O3  UNL     1      -4.314   0.601  -1.102  1.00  0.00           O  
HETATM   13  O4  UNL     1      -2.872   2.833  -1.734  1.00  0.00           O  
HETATM   14  C7  UNL     1      -1.400  -1.062   0.937  1.00  0.00           C  
HETATM   15  C8  UNL     1      -1.875  -2.481   0.603  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.271  -2.961  -0.549  1.00  0.00           O  
HETATM   17  O6  UNL     1      -0.035  -1.038   1.136  1.00  0.00           O  
HETATM   18  C9  UNL     1       2.593  -0.717  -0.295  1.00  0.00           C  
HETATM   19  O7  UNL     1       1.946  -1.807  -0.860  1.00  0.00           O  
HETATM   20  N3  UNL     1       3.944  -0.575  -0.390  1.00  0.00           N  
HETATM   21  H1  UNL     1       6.364   1.391   0.463  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.331   2.263   1.252  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.874   1.994   1.417  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.001   0.967   1.002  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.180  -0.971  -1.353  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.243   0.877  -1.460  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.458  -0.527  -0.911  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.988   0.269  -0.476  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.786   3.760  -1.465  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.890  -0.797   1.886  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.971  -2.454   0.451  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.699  -3.123   1.489  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.969  -3.247  -1.212  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.447  -2.704  -0.785  1.00  0.00           H  
CONECT    1    2    2   21
CONECT    2    3   20
CONECT    3    4    4   22
CONECT    4    5   23
CONECT    5    6   18
CONECT    6    7   17   24
CONECT    7    8   25   26
CONECT    8    9   14   27
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   28
CONECT   13   29
CONECT   14   15   17   30
CONECT   15   16   31   32
CONECT   16   33
CONECT   18   19   20   20
CONECT   19   34
END

HMDB0062545
     RDKit          3D
2'-deoxycytidine 3'-monophosphate
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.8854    0.5731    0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    0.4714    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.4107    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    1.2351    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257    0.1827    0.3430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.0894    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -0.0275   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   -0.1227   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    1.1665    0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816    1.8248   -0.4478 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1408    2.7061    0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3140    0.6010   -1.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    2.8326   -1.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -1.0617    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -2.4811    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -2.9615   -0.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -1.0384    1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -0.7167   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.8070   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.5755   -0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    1.3908    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    2.2627    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    1.9943    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.9672    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -0.9706   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    0.8768   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584   -0.5271   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884    0.2690   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    3.7605   -1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -0.7975    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -2.4536    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -3.1233    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -3.2468   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -2.7037   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
 10 11  2  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 17  6  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 19 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2'-Deoxycytidine 3'-monophosphoric acid	Generator
{[5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonate	Generator

Chemical Formula

C₉H₁₄N₃O₇P

Average Molecular Weight

307.199

Monoisotopic Molecular Weight

307.056936801

IUPAC Name

{[5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[5-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(CC1OP(O)(O)=O)N1C=CC(=N)N=C1O

InChI Identifier

InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)

InChI Key

FVSAHFFHPOLBLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Ribonucleoside 3'-phosphates

Sub Class

Not Available

Direct Parent

Ribonucleoside 3'-phosphates

Alternative Parents

Substituents

Ribonucleoside 3'-phosphate
Aminopyrimidine
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Primary aromatic amine
Pyrimidine
Alkyl phosphate
Imidolactam
Oxolane
Heteroaromatic compound
Oxacycle
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Primary amine
Primary alcohol
Organic oxide
Alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	29.9 g/l	ALOGPS
LogP	-1.70	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-2.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.96	ChemAxon
pKa (Strongest Basic)	2.49	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.32 m³·mol⁻¹	ChemAxon
Polarizability	26.28 Å³	ChemAxon
Number of Rings	2	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]+	154.996	30932474
DeepCCS	[M-H]-	152.638	30932474
DeepCCS	[M-2H]-	185.663	30932474
DeepCCS	[M+Na]+	161.089	30932474
AllCCS	[M+H]+	166.7	32859911
AllCCS	[M+H-H2O]+	163.5	32859911
AllCCS	[M+NH4]+	169.8	32859911
AllCCS	[M+Na]+	170.7	32859911
AllCCS	[M-H]-	161.6	32859911
AllCCS	[M+Na-2H]-	161.6	32859911
AllCCS	[M+HCOO]-	161.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-deoxycytidine 3'-monophosphate	OCC1OC(CC1OP(O)(O)=O)N1C=CC(=N)N=C1O	4298.9	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate	OCC1OC(CC1OP(O)(O)=O)N1C=CC(=N)N=C1O	2609.0	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate	OCC1OC(CC1OP(O)(O)=O)N1C=CC(=N)N=C1O	3024.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-deoxycytidine 3'-monophosphate,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O)CC1OP(=O)(O)O	2965.7	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,1TMS,isomer #2	C[Si](C)(C)OC1=NC(=N)C=CN1C1CC(OP(=O)(O)O)C(CO)O1	2858.7	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OC1CC(N2C=CC(=N)N=C2O)OC1CO	2980.0	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,1TMS,isomer #4	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O)C(CO)O2)C(O)=N1	2942.1	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C)CC1OP(=O)(O)O	2809.6	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O)CC1OP(=O)(O)O[Si](C)(C)C	2939.3	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TMS,isomer #3	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O)C(CO[Si](C)(C)C)O2)C(O)=N1	2833.9	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TMS,isomer #4	C[Si](C)(C)OC1=NC(=N)C=CN1C1CC(OP(=O)(O)O[Si](C)(C)C)C(CO)O1	2810.0	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TMS,isomer #5	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O)C(CO)O2)C(O[Si](C)(C)C)=N1	2817.1	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(OC1CC(N2C=CC(=N)N=C2O)OC1CO)O[Si](C)(C)C	2925.5	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TMS,isomer #7	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO)O2)C(O)=N1	2878.5	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C)CC1OP(=O)(O)O[Si](C)(C)C	2770.8	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C)CC1OP(=O)(O)O[Si](C)(C)C	2648.2	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C)CC1OP(=O)(O)O[Si](C)(C)C	3907.3	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #2	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O)C(CO[Si](C)(C)C)O2)C(O[Si](C)(C)C)=N1	2728.2	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #2	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O)C(CO[Si](C)(C)C)O2)C(O[Si](C)(C)C)=N1	2796.3	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #2	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O)C(CO[Si](C)(C)C)O2)C(O[Si](C)(C)C)=N1	4095.7	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O)CC1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2868.2	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O)CC1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2704.1	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O)CC1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3525.7	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #4	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(O)=N1	2778.3	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #4	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(O)=N1	2854.5	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #4	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(O)=N1	3773.7	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #5	C[Si](C)(C)OC1=NC(=N)C=CN1C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O1	2767.1	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #5	C[Si](C)(C)OC1=NC(=N)C=CN1C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O1	2706.7	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #5	C[Si](C)(C)OC1=NC(=N)C=CN1C1CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O1	3780.5	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #6	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO)O2)C(O[Si](C)(C)C)=N1	2749.2	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #6	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO)O2)C(O[Si](C)(C)C)=N1	2838.1	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #6	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO)O2)C(O[Si](C)(C)C)=N1	3937.7	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #7	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C(O)=N1	2819.0	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #7	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C(O)=N1	2905.6	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TMS,isomer #7	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C(O)=N1	3635.8	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C)CC1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2753.2	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C)CC1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2701.1	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C)CC1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3518.0	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,4TMS,isomer #2	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(O[Si](C)(C)C)=N1	2730.0	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TMS,isomer #2	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(O[Si](C)(C)C)=N1	2825.0	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TMS,isomer #2	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(O[Si](C)(C)C)=N1	3620.4	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,4TMS,isomer #3	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(O)=N1	2766.8	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TMS,isomer #3	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(O)=N1	2911.3	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TMS,isomer #3	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(O)=N1	3350.6	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,4TMS,isomer #4	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C(O[Si](C)(C)C)=N1	2746.1	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TMS,isomer #4	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C(O[Si](C)(C)C)=N1	2893.0	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TMS,isomer #4	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO)O2)C(O[Si](C)(C)C)=N1	3508.7	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,5TMS,isomer #1	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(O[Si](C)(C)C)=N1	2735.0	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,5TMS,isomer #1	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(O[Si](C)(C)C)=N1	2879.9	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,5TMS,isomer #1	C[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C(O[Si](C)(C)C)=N1	3266.6	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O)CC1OP(=O)(O)O	3228.7	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1C1CC(OP(=O)(O)O)C(CO)O1	3112.1	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OC1CC(N2C=CC(=N)N=C2O)OC1CO	3232.5	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O)C(CO)O2)C(O)=N1	3200.7	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C(C)(C)C)CC1OP(=O)(O)O	3269.8	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O)CC1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3394.8	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O)C(CO[Si](C)(C)C(C)(C)C)O2)C(O)=N1	3317.6	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1C1CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO)O1	3302.5	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O)C(CO)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3262.0	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(OC1CC(N2C=CC(=N)N=C2O)OC1CO)O[Si](C)(C)C(C)(C)C	3411.4	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(O)=N1	3349.4	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C(C)(C)C)CC1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3441.5	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C(C)(C)C)CC1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3291.1	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C(C)(C)C)CC1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4031.0	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O)C(CO[Si](C)(C)C(C)(C)C)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3399.9	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O)C(CO[Si](C)(C)C(C)(C)C)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3412.5	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O)C(CO[Si](C)(C)C(C)(C)C)O2)C(O[Si](C)(C)C(C)(C)C)=N1	4125.6	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O)CC1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3494.1	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O)CC1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3322.1	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O)CC1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3719.6	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(O)=N1	3439.1	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(O)=N1	3466.5	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(O)=N1	3906.3	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O1	3427.2	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O1	3286.0	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1C1CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O1	3930.3	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3419.3	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3420.0	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(O[Si](C)(C)C(C)(C)C)=N1	4013.6	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(O)=N1	3445.5	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(O)=N1	3479.9	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(O)=N1	3799.2	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C(C)(C)C)CC1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3556.2	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C(C)(C)C)CC1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3452.6	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(=N)N=C2O[Si](C)(C)C(C)(C)C)CC1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3763.2	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3548.3	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3557.3	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3785.9	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(O)=N1	3551.1	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(O)=N1	3629.1	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(O)=N1	3615.6	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3522.7	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3562.2	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3715.6	Standard polar	33892256
2'-deoxycytidine 3'-monophosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3651.1	Semi standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3666.2	Standard non polar	33892256
2'-deoxycytidine 3'-monophosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C=CN(C2CC(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C(O[Si](C)(C)C(C)(C)C)=N1	3610.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-deoxycytidine 3'-monophosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2'-deoxycytidine 3'-monophosphate 10V, Positive-QTOF	splash10-03di-0900000000-801376e4007ba91a8036	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-deoxycytidine 3'-monophosphate 20V, Positive-QTOF	splash10-03di-3900000000-b53e487ecf0da9f76226	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-deoxycytidine 3'-monophosphate 40V, Positive-QTOF	splash10-03di-7900000000-71b53fad498d2b993eaf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-deoxycytidine 3'-monophosphate 10V, Negative-QTOF	splash10-0a6r-6379000000-0920fedc2d1d9a97e827	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-deoxycytidine 3'-monophosphate 20V, Negative-QTOF	splash10-004i-9240000000-b0d858a5d22ae79b0508	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-deoxycytidine 3'-monophosphate 40V, Negative-QTOF	splash10-004i-9000000000-5e9529c8d06a159a0315	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-deoxycytidine 3'-monophosphate 10V, Positive-QTOF	splash10-03di-0901000000-e8add1ee336c1a34cf9a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-deoxycytidine 3'-monophosphate 20V, Positive-QTOF	splash10-03di-1920000000-5c78a663b5ad9cacf895	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-deoxycytidine 3'-monophosphate 40V, Positive-QTOF	splash10-03di-3900000000-756d46aba69fc079a9a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-deoxycytidine 3'-monophosphate 10V, Negative-QTOF	splash10-056r-9027000000-b41a2b903ce08a494691	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-deoxycytidine 3'-monophosphate 20V, Negative-QTOF	splash10-004i-9000000000-97884fb8dc4482cfd328	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-deoxycytidine 3'-monophosphate 40V, Negative-QTOF	splash10-004i-9000000000-3efa263d9c2c42a7b5b5	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3274948

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

Not Available

Showing metabocard for 2'-deoxycytidine 3'-monophosphate (HMDB0062545)

MOL for HMDB0062545 (2'-deoxycytidine 3'-monophosphate)

3D MOL for HMDB0062545 (2'-deoxycytidine 3'-monophosphate)

3D SDF for HMDB0062545 (2'-deoxycytidine 3'-monophosphate)

3D-SDF for HMDB0062545 (2'-deoxycytidine 3'-monophosphate)

PDB for HMDB0062545 (2'-deoxycytidine 3'-monophosphate)

3D PDB for HMDB0062545 (2'-deoxycytidine 3'-monophosphate)

SMILES for HMDB0062545 (2'-deoxycytidine 3'-monophosphate)

INCHI for HMDB0062545 (2'-deoxycytidine 3'-monophosphate)

Structure for HMDB0062545 (2'-deoxycytidine 3'-monophosphate)

3D Structure for HMDB0062545 (2'-deoxycytidine 3'-monophosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra