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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:29 UTC

Update Date

2021-09-14 15:46:09 UTC

HMDB ID

HMDB0001961

Secondary Accession Numbers

HMDB01961

Metabolite Identification

Common Name

1,7-Dimethylguanosine

Description

1,7-dimethylguanosine is a modified ribonucleoside. 1,7-dimethylguanosine is formed in tRNA enzymatic methylation. 1,7-Dimethylguanosine was found to be formed in high amounts in the tRNA methylation reaction at high concentrations of methylating agents.1,7-dimethylguanosine has a possible connection to chemical cancerogenesis and to the aberrant increase of tRNA methylases activity in tumor tissues. The amount of 1,7-dimethylguanosine produced by the kidney is higher than that produced by the liver. The immediate precursor in the formation of 1,7-dimethylguanosine in tRNA appears to be 1-methylguanosine. An accumulation of modified ribonucleosides appears in the serum of uremic patients. (PMID: 7046770 , 6164398 , 7259877 , 7159514 , 9607216 ).

Structure

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

HMDB0001961
     RDKit          3D
1,7-Dimethylguanosine
 39 41  0  0  0  0  0  0  0  0999 V2000
   -5.2023    0.3637   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    0.3618   -0.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217    1.4836   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    2.7377    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.4024   -0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    0.2402   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -0.9100   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -0.8113   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704   -1.8676   -0.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -1.9348   -0.5845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -3.3214   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.4430   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -0.1122   -0.3625 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3909    0.8139   -0.2514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3934    0.4681   -1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    0.5308   -0.4749 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1303   -0.8654   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -0.8426    0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.2402    0.8467 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4503    2.5966    0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    0.8138    1.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3245    1.7093    1.9913 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.5096    0.1057   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353    1.3355   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504   -0.4569    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    3.5630   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018    2.9024    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -3.8734   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -3.7177    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -3.4010   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948   -2.0130   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    1.8577   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    1.0743   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.4558    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -1.3492   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -0.7145   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    0.8996    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    2.8139   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -0.2246    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8  2  1  0
 21 14  1  0
 13  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  4 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  6
 16 33  1  6
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  1
 20 38  1  0
 21 39  1  1
M  CHG  2  13   1  22  -1
M  END

  Mrv0541 02231219172D          

 22 24  0  0  1  0            999 V2000
   17.8919   -5.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8305   -4.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274   -6.3698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6776   -3.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6244   -9.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1194   -6.9216    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.1194   -8.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6244   -6.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9099   -7.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1955   -6.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3758   -6.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1609   -5.8837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1623   -5.0587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3781   -4.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3387   -7.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1245   -4.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6010   -7.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3387   -7.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6244   -8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3758   -9.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9099   -7.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1955   -8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
 13  2  1  1  0  0  0
 12  3  1  1  0  0  0
  4 16  1  0  0  0  0
  5 19  2  0  0  0  0
 11  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  6  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
HMDB0001961

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])C2=C1C(=O)N(C)C(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N5O5/c1-15-4-17(11-8(20)7(19)5(3-18)22-11)9-6(15)10(21)16(2)12(13)14-9/h4-5,7-8,11,18-19H,3H2,1-2H3,(H2,13,14)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
AISVAXNALHBFPC-IOSLPCCCSA-N

> <FORMULA>
C12H17N5O5

> <MOLECULAR_WEIGHT>
311.2939

> <EXACT_MASS>
311.122968679

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.553187405530203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-6,7-dihydro-1H-9λ⁵-purin-9-ylium

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-6.496719652138412

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.67125751347482

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.717903516807619

> <JCHEM_PKA_STRONGEST_BASIC>
1.2511932127438992

> <JCHEM_POLAR_SURFACE_AREA>
140.25

> <JCHEM_REFRACTIVITY>
85.26080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-9λ⁵-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001961
     RDKit          3D
1,7-Dimethylguanosine
 39 41  0  0  0  0  0  0  0  0999 V2000
   -5.2023    0.3637   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    0.3618   -0.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217    1.4836   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    2.7377    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.4024   -0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    0.2402   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -0.9100   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -0.8113   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704   -1.8676   -0.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -1.9348   -0.5845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -3.3214   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.4430   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -0.1122   -0.3625 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3909    0.8139   -0.2514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3934    0.4681   -1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    0.5308   -0.4749 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1303   -0.8654   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -0.8426    0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.2402    0.8467 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4503    2.5966    0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    0.8138    1.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3245    1.7093    1.9913 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.5096    0.1057   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353    1.3355   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504   -0.4569    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    3.5630   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018    2.9024    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -3.8734   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -3.7177    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -3.4010   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948   -2.0130   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    1.8577   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    1.0743   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.4558    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -1.3492   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -0.7145   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    0.8996    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    2.8139   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -0.2246    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8  2  1  0
 21 14  1  0
 13  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  4 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  6
 16 33  1  6
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  1
 20 38  1  0
 21 39  1  1
M  CHG  2  13   1  22  -1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      33.398 -10.209   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      37.017  -8.540   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      37.011 -11.890   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      34.865  -6.357   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.032 -17.239   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      33.823 -12.920   0.000  0.00  0.00           N+1
HETATM    7  N   UNK     0      33.823 -15.399   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      31.032 -12.619   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      29.699 -14.929   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      28.365 -12.619   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      34.301 -11.456   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.767 -10.983   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.770  -9.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.306  -8.964   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.366 -13.389   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.832  -7.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.722 -14.159   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.366 -14.929   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.032 -15.699   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.301 -16.863   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.699 -13.389   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.365 -15.699   0.000  0.00  0.00           C+0
CONECT    1   11   14                                                       
CONECT    2   13                                                            
CONECT    3   12                                                            
CONECT    4   16                                                            
CONECT    5   19                                                            
CONECT    6   11   15   17                                                  
CONECT    7   17   18   20                                                  
CONECT    8   15   21                                                       
CONECT    9   19   21   22                                                  
CONECT   10   21                                                            
CONECT   11    1    6   12                                                  
CONECT   12    3   11   13                                                  
CONECT   13    2   12   14                                                  
CONECT   14    1   13   16                                                  
CONECT   15    6    8   18                                                  
CONECT   16    4   14                                                       
CONECT   17    6    7                                                       
CONECT   18    7   15   19                                                  
CONECT   19    5    9   18                                                  
CONECT   20    7                                                            
CONECT   21    8    9   10                                                  
CONECT   22    9                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0001961
HETATM    1  C1  UNL     1      -5.202   0.364  -0.287  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.752   0.362  -0.291  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.022   1.484  -0.155  1.00  0.00           C  
HETATM    4  N2  UNL     1      -3.669   2.738   0.003  1.00  0.00           N  
HETATM    5  N3  UNL     1      -1.664   1.402  -0.169  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.011   0.240  -0.315  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.733  -0.910  -0.455  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.117  -0.811  -0.439  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.770  -1.868  -0.567  1.00  0.00           O  
HETATM   10  N4  UNL     1      -0.872  -1.935  -0.585  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.271  -3.321  -0.755  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.379  -1.443  -0.528  1.00  0.00           C  
HETATM   13  N5  UNL     1       0.280  -0.112  -0.363  1.00  0.00           N1+
HETATM   14  C8  UNL     1       1.391   0.814  -0.251  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.393   0.468  -1.112  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.600   0.531  -0.475  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.130  -0.865  -0.209  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.353  -0.843   0.436  1.00  0.00           O  
HETATM   19  C11 UNL     1       3.399   1.240   0.847  1.00  0.00           C  
HETATM   20  O4  UNL     1       3.450   2.597   0.605  1.00  0.00           O  
HETATM   21  C12 UNL     1       1.956   0.814   1.154  1.00  0.00           C  
HETATM   22  O5  UNL     1       1.325   1.709   1.991  1.00  0.00           O1-
HETATM   23  H1  UNL     1      -5.510   0.106  -1.337  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.635   1.336  -0.055  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.550  -0.457   0.373  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.283   3.563  -0.515  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.502   2.902   0.595  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.392  -3.873  -1.132  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.510  -3.718   0.239  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.102  -3.401  -1.478  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.295  -2.013  -0.601  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.074   1.858  -0.460  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.349   1.074  -1.051  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.437  -1.456   0.429  1.00  0.00           H  
HETATM   35  H13 UNL     1       4.274  -1.349  -1.186  1.00  0.00           H  
HETATM   36  H14 UNL     1       6.096  -0.715  -0.207  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.097   0.900   1.618  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.302   2.814  -0.362  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.987  -0.225   1.558  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    8
CONECT    3    4    5    5
CONECT    4   26   27
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8   10
CONECT    8    9    9
CONECT   10   11   12
CONECT   11   28   29   30
CONECT   12   13   13   31
CONECT   13   14
CONECT   14   15   21   32
CONECT   15   16
CONECT   16   17   19   33
CONECT   17   18   34   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   39
END

HMDB0001961
     RDKit          3D
1,7-Dimethylguanosine
 39 41  0  0  0  0  0  0  0  0999 V2000
   -5.2023    0.3637   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    0.3618   -0.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217    1.4836   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    2.7377    0.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.4024   -0.1690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    0.2402   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -0.9100   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -0.8113   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704   -1.8676   -0.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -1.9348   -0.5845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -3.3214   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.4430   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -0.1122   -0.3625 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3909    0.8139   -0.2514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3934    0.4681   -1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    0.5308   -0.4749 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1303   -0.8654   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -0.8426    0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.2402    0.8467 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4503    2.5966    0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    0.8138    1.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3245    1.7093    1.9913 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.5096    0.1057   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353    1.3355   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504   -0.4569    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    3.5630   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018    2.9024    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -3.8734   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -3.7177    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -3.4010   -1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948   -2.0130   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    1.8577   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    1.0743   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.4558    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -1.3492   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -0.7145   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970    0.8996    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    2.8139   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -0.2246    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8  2  1  0
 21 14  1  0
 13  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  4 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  6
 16 33  1  6
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  1
 20 38  1  0
 21 39  1  1
M  CHG  2  13   1  22  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,7-Dimethylguanosine	MeSH

Chemical Formula

C₁₂H₁₇N₅O₅

Average Molecular Weight

311.2939

Monoisotopic Molecular Weight

311.122968679

IUPAC Name

2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-6,7-dihydro-1H-9λ⁵-purin-9-ylium

Traditional Name

2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-9λ⁵-purin-9-ylium

CAS Registry Number

69453-64-1

SMILES

CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])C2=C1C(=O)N(C)C(N)=N2

InChI Identifier

InChI=1S/C12H17N5O5/c1-15-4-17(11-8(20)7(19)5(3-18)22-11)9-6(15)10(21)16(2)12(13)14-9/h4-5,7-8,11,18-19H,3H2,1-2H3,(H2,13,14)/t5-,7-,8-,11-/m1/s1

InChI Key

AISVAXNALHBFPC-IOSLPCCCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-oxopurine
Hypoxanthine
Imidazopyrimidine
Purine
Aminopyrimidine
Pyrimidone
Monosaccharide
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Secondary alcohol
Lactam
Organoheterocyclic compound
Oxacycle
Azacycle
Primary amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Amine
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organic zwitterion
Alkoxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0001961)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	6.18 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-6.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	1.25	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.26 m³·mol⁻¹	ChemAxon
Polarizability	30.55 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
AllCCS	[M+H]+	169.206	32859911
AllCCS	[M-H]-	171.397	32859911
DeepCCS	[M+H]+	165.813	30932474
DeepCCS	[M-H]-	163.418	30932474
DeepCCS	[M-2H]-	196.728	30932474
DeepCCS	[M+Na]+	171.726	30932474
AllCCS	[M+H]+	169.2	32859911
AllCCS	[M+H-H2O]+	166.0	32859911
AllCCS	[M+NH4]+	172.2	32859911
AllCCS	[M+Na]+	173.0	32859911
AllCCS	[M-H]-	171.4	32859911
AllCCS	[M+Na-2H]-	170.7	32859911
AllCCS	[M+HCOO]-	170.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,7-Dimethylguanosine	CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])C2=C1C(=O)N(C)C(N)=N2	3768.3	Standard polar	33892256
1,7-Dimethylguanosine	CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])C2=C1C(=O)N(C)C(N)=N2	2120.5	Standard non polar	33892256
1,7-Dimethylguanosine	CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])C2=C1C(=O)N(C)C(N)=N2	2983.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,7-Dimethylguanosine,1TMS,isomer #1	CN1C(N)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1[O-]	2777.0	Semi standard non polar	33892256
1,7-Dimethylguanosine,1TMS,isomer #2	CN1C(N)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1[O-]	2774.0	Semi standard non polar	33892256
1,7-Dimethylguanosine,1TMS,isomer #3	CN1C(N[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-]	2814.8	Semi standard non polar	33892256
1,7-Dimethylguanosine,2TMS,isomer #1	CN1C(N)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1[O-]	2730.4	Semi standard non polar	33892256
1,7-Dimethylguanosine,2TMS,isomer #2	CN1C(N[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1[O-]	2773.0	Semi standard non polar	33892256
1,7-Dimethylguanosine,2TMS,isomer #3	CN1C(N[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1[O-]	2804.3	Semi standard non polar	33892256
1,7-Dimethylguanosine,2TMS,isomer #4	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-]	2786.9	Semi standard non polar	33892256
1,7-Dimethylguanosine,3TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1[O-]	2763.5	Semi standard non polar	33892256
1,7-Dimethylguanosine,3TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1[O-]	2988.3	Standard non polar	33892256
1,7-Dimethylguanosine,3TMS,isomer #1	CN1C(N[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1[O-]	3459.5	Standard polar	33892256
1,7-Dimethylguanosine,3TMS,isomer #2	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1[O-]	2778.1	Semi standard non polar	33892256
1,7-Dimethylguanosine,3TMS,isomer #2	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1[O-]	3141.2	Standard non polar	33892256
1,7-Dimethylguanosine,3TMS,isomer #2	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H]1[O-]	3521.9	Standard polar	33892256
1,7-Dimethylguanosine,3TMS,isomer #3	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1[O-]	2802.7	Semi standard non polar	33892256
1,7-Dimethylguanosine,3TMS,isomer #3	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1[O-]	3082.8	Standard non polar	33892256
1,7-Dimethylguanosine,3TMS,isomer #3	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H]1[O-]	3400.9	Standard polar	33892256
1,7-Dimethylguanosine,4TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1[O-]	2797.1	Semi standard non polar	33892256
1,7-Dimethylguanosine,4TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1[O-]	3113.2	Standard non polar	33892256
1,7-Dimethylguanosine,4TMS,isomer #1	CN1C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1[O-]	3143.6	Standard polar	33892256
1,7-Dimethylguanosine,1TBDMS,isomer #1	CN1C(N)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1[O-]	3020.7	Semi standard non polar	33892256
1,7-Dimethylguanosine,1TBDMS,isomer #2	CN1C(N)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[O-]	3009.1	Semi standard non polar	33892256
1,7-Dimethylguanosine,1TBDMS,isomer #3	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-]	3044.9	Semi standard non polar	33892256
1,7-Dimethylguanosine,2TBDMS,isomer #1	CN1C(N)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[O-]	3179.4	Semi standard non polar	33892256
1,7-Dimethylguanosine,2TBDMS,isomer #2	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1[O-]	3232.5	Semi standard non polar	33892256
1,7-Dimethylguanosine,2TBDMS,isomer #3	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[O-]	3243.5	Semi standard non polar	33892256
1,7-Dimethylguanosine,2TBDMS,isomer #4	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[O-]	3253.6	Semi standard non polar	33892256
1,7-Dimethylguanosine,3TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[O-]	3428.8	Semi standard non polar	33892256
1,7-Dimethylguanosine,3TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[O-]	3628.1	Standard non polar	33892256
1,7-Dimethylguanosine,3TBDMS,isomer #1	CN1C(N[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[O-]	3633.0	Standard polar	33892256
1,7-Dimethylguanosine,3TBDMS,isomer #2	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1[O-]	3434.4	Semi standard non polar	33892256
1,7-Dimethylguanosine,3TBDMS,isomer #2	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1[O-]	3764.4	Standard non polar	33892256
1,7-Dimethylguanosine,3TBDMS,isomer #2	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1[O-]	3643.0	Standard polar	33892256
1,7-Dimethylguanosine,3TBDMS,isomer #3	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[O-]	3462.0	Semi standard non polar	33892256
1,7-Dimethylguanosine,3TBDMS,isomer #3	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[O-]	3717.0	Standard non polar	33892256
1,7-Dimethylguanosine,3TBDMS,isomer #3	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[O-]	3560.3	Standard polar	33892256
1,7-Dimethylguanosine,4TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[O-]	3634.9	Semi standard non polar	33892256
1,7-Dimethylguanosine,4TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[O-]	3922.0	Standard non polar	33892256
1,7-Dimethylguanosine,4TBDMS,isomer #1	CN1C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=C(C1=O)N(C)C=[N+]2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1[O-]	3436.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,7-Dimethylguanosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ul3-5190000000-b6efd1b0de6f867dfef1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,7-Dimethylguanosine GC-MS (2 TMS) - 70eV, Positive	splash10-0pdi-6914300000-55a8e845530a17b1def6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,7-Dimethylguanosine 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 - 1,7-Dimethylguanosine 10V, Positive-QTOF	splash10-001i-0901000000-ff3d53947e369807a1a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Dimethylguanosine 20V, Positive-QTOF	splash10-001i-0900000000-644d98aff8beb3c230d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Dimethylguanosine 40V, Positive-QTOF	splash10-00di-0900000000-ed639b094f6f657cdd6b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Dimethylguanosine 10V, Negative-QTOF	splash10-03e9-0978000000-d999459b8228690b0347	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Dimethylguanosine 20V, Negative-QTOF	splash10-001i-0920000000-7f9f2e8bd0a05e57db97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Dimethylguanosine 40V, Negative-QTOF	splash10-03di-2900000000-dae0f412572a1d88a824	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Dimethylguanosine 10V, Positive-QTOF	splash10-001i-0902000000-92506f2955e30691cc39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Dimethylguanosine 20V, Positive-QTOF	splash10-001i-0900000000-bf2000feeb7b932cc0b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Dimethylguanosine 40V, Positive-QTOF	splash10-001i-2910000000-0f7615343b7eb1969bfa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Dimethylguanosine 10V, Negative-QTOF	splash10-003r-0911000000-5748212a364a9de4d004	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Dimethylguanosine 20V, Negative-QTOF	splash10-004i-0900000000-e17f62224c72bd0c388a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7-Dimethylguanosine 40V, Negative-QTOF	splash10-00fr-2910000000-70e877dfb2209a63c9c1	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB022767

KNApSAcK ID

Not Available

Chemspider ID

140757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160130

PDB ID

Not Available

ChEBI ID

165836

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

Niwa T, Takeda N, Yoshizumi H: RNA metabolism in uremic patients: accumulation of modified ribonucleosides in uremic serum. Technical note. Kidney Int. 1998 Jun;53(6):1801-6. [PubMed:9607216 ]
Kanduc D: 1,7-Dimethylguanosine formation in tRNA enzymatic methylation. Boll Soc Ital Biol Sper. 1982 Apr 30;58(8):453-6. [PubMed:7046770 ]
Kanduc D: tRNA chemical methylation. In vitro and in vivo formation of 1,7-dimethylguanosine at high concentrations of methylating agents. Biochim Biophys Acta. 1981 Mar 26;653(1):9-17. [PubMed:6164398 ]
Kanduc D: tRNA-dimethylsulphate reaction: identification of 1,7-dimethylguanosine as a major product at high concentrations of methylating agent. Boll Soc Ital Biol Sper. 1981 Mar 15;57(5):477-82. [PubMed:7259877 ]
Kanduc D, Sapia G: Origin of 1,7-dimethylguanosine in tRNA chemical and enzymatic methylation. Boll Soc Ital Biol Sper. 1982 Oct 15;58(19):1221-5. [PubMed:7159514 ]

Showing metabocard for 1,7-Dimethylguanosine (HMDB0001961)

MOL for HMDB0001961 (1,7-Dimethylguanosine)

3D MOL for HMDB0001961 (1,7-Dimethylguanosine)

3D SDF for HMDB0001961 (1,7-Dimethylguanosine)

3D-SDF for HMDB0001961 (1,7-Dimethylguanosine)

PDB for HMDB0001961 (1,7-Dimethylguanosine)

3D PDB for HMDB0001961 (1,7-Dimethylguanosine)

SMILES for HMDB0001961 (1,7-Dimethylguanosine)

INCHI for HMDB0001961 (1,7-Dimethylguanosine)

Structure for HMDB0001961 (1,7-Dimethylguanosine)

3D Structure for HMDB0001961 (1,7-Dimethylguanosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra