Showing metabocard for Deoxycytidine 5'-phosphate (MMDBc0031699)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:44:53 UTC
Update Date2022-08-31 18:23:35 UTC
Metabolite IDMMDBc0031699
Metabolite Identification
Common NameDeoxycytidine 5'-phosphate
DescriptionDeoxycytidine 5'-phosphate is a nucleoside monophosphate. It is related to the common nucleic acid CTP, or cytidine triphosphate wwith the -OH group on the 2' carbon on the nucleotide's pentose removed (hence the deoxy-part of the name) and with two fewer phosphates.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9233594328>


  Mrv0541 08091208232D          

 12 11  0  0  0  0            999 V2000
   -0.4547   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    2.2500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9233594328>

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3D SDF for #<Metabolite:0x00007f9233594328>

  Mrv0541 08091208232D          

 12 11  0  0  0  0            999 V2000
   -0.4547   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    2.2500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031699

> <DATABASE_NAME>
MIME

> <SMILES>
Cl.CC(N)CC1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12IN.ClH/c1-7(11)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H

> <INCHI_KEY>
JJHFCILQSKMLBS-UHFFFAOYSA-N

> <FORMULA>
C9H13ClIN

> <MOLECULAR_WEIGHT>
297.564

> <EXACT_MASS>
296.978120548

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.81268639188679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-iodophenyl)propan-2-amine hydrochloride

> <JCHEM_LOGP>
2.73319496

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.007781435642768

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
57.067699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
para-iodoamphetamine hydrochloride

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f9233594328>
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PDB for #<Metabolite:0x00007f9233594328>
HEADER    PROTEIN                                 09-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  I   UNK     0       0.000   0.000   0.000  0.00  0.00           I+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    7                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7    8                                                       
CONECT    7    1    6   11                                                  
CONECT    8    2    3    6                                                  
CONECT    9    4    5   10                                                  
CONECT   10    9                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00007f9233594328>
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SMILES for #<Metabolite:0x00007f9233594328>
Cl.CC(N)CC1=CC=C(I)C=C1
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INCHI for #<Metabolite:0x00007f9233594328>
InChI=1S/C9H12IN.ClH/c1-7(11)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H
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Synonyms
ValueSource
Deoxycytidine 5'-phosphoric acidGenerator
Molecular FormulaC9H13ClIN
Average Mass297.564
Monoisotopic Mass296.978120548
IUPAC Name1-(4-iodophenyl)propan-2-amine hydrochloride
Traditional Namepara-iodoamphetamine hydrochloride
CAS Registry Number2498-41-1
SMILES
Cl.CC(N)CC1=CC=C(I)C=C1
InChI Identifier
InChI=1S/C9H12IN.ClH/c1-7(11)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H
InChI KeyJJHFCILQSKMLBS-UHFFFAOYSA-N