NP-MRD: Showing NP-Card for 3-({5-amino-1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-c-hydroxycarbonimidoyl)propanoic acid (NP0257847)

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Record Information

Version

2.0

Created at

2022-09-07 23:06:03 UTC

Updated at

2022-09-07 23:06:04 UTC

NP-MRD ID

NP0257847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({5-amino-1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-c-hydroxycarbonimidoyl)propanoic acid

Description

3-({5-Amino-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carbonyl}-C-hydroxycarbonimidoyl)propanoic acid belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond. Based on a literature review very few articles have been published on 3-({5-amino-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carbonyl}-C-hydroxycarbonimidoyl)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082201062D          

 25 26  0  0  1  0            999 V2000
    1.2564   -0.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -1.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -2.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -2.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -3.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -3.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -4.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -5.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -4.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.2352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8631   -1.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -1.2352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3151   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -0.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -0.4506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605    0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.4506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0343    0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
   -0.9653   -1.5130   -1.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -0.7418   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708   -0.7364    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -1.4853   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -2.2607   -1.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -1.3570   -0.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -0.9711   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -0.6761   -2.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -0.8347   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498    0.6179   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    1.4721    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    1.6923   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581    2.0129    1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    0.1180    1.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    0.6198    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.1041    0.5251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414    0.4326    0.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9458    0.7116   -0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186    0.5113   -0.5909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9684    1.5769    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3414    1.3595    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822   -0.8239    0.1187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0822   -1.8038   -0.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -0.7010    1.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7167   -0.3834    2.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -2.5386   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -1.1093   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    0.2548   -2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298   -1.5146   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   -1.0664    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1878    0.6962   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.8957   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    1.6933    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    1.3522    2.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    1.3531    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215    0.4719   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149    2.5843   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    1.5523    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569    2.1337    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678   -0.9815    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -1.4291   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291   -1.6269    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477    0.3384    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 11 12  2  0
 16  2  1  0
 24 17  1  0
  1 26  1  0
  1 27  1  0
 15 34  1  0
 17 35  1  1
 19 36  1  6
 20 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  1
 23 41  1  0
 24 42  1  1
 25 43  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
M  END


  Mrv1652309082201062D          

 25 26  0  0  1  0            999 V2000
    1.2564   -0.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -1.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -2.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -2.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -3.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -3.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -4.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -5.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -4.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.2352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8631   -1.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -1.2352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3151   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282   -0.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -0.4506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605    0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.4506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0343    0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0257847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C(N=CN1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)N=C(O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N4O8/c14-11-8(12(24)16-6(19)1-2-7(20)21)15-4-17(11)13-10(23)9(22)5(3-18)25-13/h4-5,9-10,13,18,22-23H,1-3,14H2,(H,20,21)(H,16,19,24)/t5-,9-,10+,13+/m1/s1

> <INCHI_KEY>
RRAGIIYQJOGSFI-BBTRXROASA-N

> <FORMULA>
C13H18N4O8

> <MOLECULAR_WEIGHT>
358.307

> <EXACT_MASS>
358.112463556

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.08124876122361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({5-amino-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carbonyl}-C-hydroxycarbonimidoyl)propanoic acid

> <JCHEM_LOGP>
-3.5363112946182986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951681352512671

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.539630019659022

> <JCHEM_PKA_STRONGEST_BASIC>
5.350992385026439

> <JCHEM_POLAR_SURFACE_AREA>
200.71999999999997

> <JCHEM_REFRACTIVITY>
79.0501

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-({5-amino-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-C-hydroxycarbonimidoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  N   UNK     0       2.345  -0.336   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.345  -1.876   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.591  -2.782   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.056  -2.306   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.376  -0.799   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       6.200  -3.336   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.880  -4.843   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.415  -5.318   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.025  -5.873   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.704  -7.379   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.849  -8.410   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.529  -9.916   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.313  -7.934   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.115  -4.246   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.575  -4.246   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.099  -2.782   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.365  -2.306   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.611  -3.211   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.857  -2.306   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.322  -2.782   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.466  -1.751   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.381  -0.841   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.286   0.405   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.841  -0.841   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.064   0.405   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    3   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    2   17                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
3-({5-amino-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carbonyl}-C-hydroxycarbonimidoyl)propanoate	Generator

Chemical Formula

C₁₃H₁₈N₄O₈

Average Mass

358.3070 Da

Monoisotopic Mass

358.11246 Da

IUPAC Name

3-({5-amino-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-4-carbonyl}-C-hydroxycarbonimidoyl)propanoic acid

Traditional Name

3-({5-amino-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-C-hydroxycarbonimidoyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC1=C(N=CN1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)N=C(O)CCC(O)=O

InChI Identifier

InChI=1S/C13H18N4O8/c14-11-8(12(24)16-6(19)1-2-7(20)21)15-4-17(11)13-10(23)9(22)5(3-18)25-13/h4-5,9-10,13,18,22-23H,1-3,14H2,(H,20,21)(H,16,19,24)/t5-,9-,10+,13+/m1/s1

InChI Key

RRAGIIYQJOGSFI-BBTRXROASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-ribosyl-imidazolecarboxamides. These are organic compounds containing the imidazole ring linked to a ribose ring through a 1-2 bond.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Imidazole ribonucleosides and ribonucleotides

Sub Class

1-ribosyl-imidazolecarboxamides

Direct Parent

1-ribosyl-imidazolecarboxamides

Alternative Parents

Substituents

1-ribosyl-imidazolecarboxamide
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Imidazole-4-carbonyl group
Aminoimidazole
Monosaccharide
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Vinylogous amide
Tetrahydrofuran
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Amine
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-3.5	ChemAxon
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	5.35	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.05 m³·mol⁻¹	ChemAxon
Polarizability	34.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

162947144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({5-amino-1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-c-hydroxycarbonimidoyl)propanoic acid (NP0257847)

MOL for NP0257847 (3-({5-amino-1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-c-hydroxycarbonimidoyl)propanoic acid)

3D MOL for NP0257847 (3-({5-amino-1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-c-hydroxycarbonimidoyl)propanoic acid)

3D SDF for NP0257847 (3-({5-amino-1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-c-hydroxycarbonimidoyl)propanoic acid)

3D-SDF for NP0257847 (3-({5-amino-1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-c-hydroxycarbonimidoyl)propanoic acid)

PDB for NP0257847 (3-({5-amino-1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-c-hydroxycarbonimidoyl)propanoic acid)

3D PDB for NP0257847 (3-({5-amino-1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-c-hydroxycarbonimidoyl)propanoic acid)

SMILES for NP0257847 (3-({5-amino-1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-c-hydroxycarbonimidoyl)propanoic acid)

INCHI for NP0257847 (3-({5-amino-1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-c-hydroxycarbonimidoyl)propanoic acid)

Structure for NP0257847 (3-({5-amino-1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-c-hydroxycarbonimidoyl)propanoic acid)

3D Structure for NP0257847 (3-({5-amino-1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl}-c-hydroxycarbonimidoyl)propanoic acid)