NP-MRD: Showing NP-Card for 2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0308479)

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Record Information

Version

2.0

Created at

2022-09-11 02:16:39 UTC

Updated at

2022-09-11 02:16:39 UTC

NP-MRD ID

NP0308479

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-[2-Hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-imino-6,7-dihydro-3H-purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). 2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Gleditsia japonica. 2-[2-Hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-imino-6,7-dihydro-3H-purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520372D          

 28 30  0  0  0  0            999 V2000
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -3.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    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  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  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
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.3847   -0.0237   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -0.1702    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -0.7049    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -1.1925   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -0.4677   -0.6209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    0.6706   -1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    1.1784   -1.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    1.3500   -1.5563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.8702   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    1.5935   -1.3604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -0.3042   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817   -1.0001   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -2.0725    0.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -2.0717    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -0.9721    0.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -0.6644    0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5193    0.6283    0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130    1.0107    0.3067 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3636    1.8201    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    2.1518    1.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -0.0924   -0.0501 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9896    0.4840   -0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231   -0.7263   -1.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1769    0.2964   -2.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -1.2070   -1.0791 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9219   -2.6111   -0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715    0.3016    2.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538    1.6849    2.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111   -0.9564   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4340    0.1393    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    0.8221   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6969   -0.7809    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -2.2885   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -0.9035   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    2.4901   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    1.2325   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -2.8303    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -1.2766    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    1.7302   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    1.1890    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    2.7457    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    2.9056    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -0.8488    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3052    0.2399   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -1.5105   -1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -0.0152   -3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690   -1.0833   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410   -2.7321   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8815   -0.2119    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1446    0.1733    3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892    2.0108    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 27  1  0
 27 28  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5 12  1  0
 12 11  2  0
 11 15  1  0
 15 14  1  0
 14 13  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 11  9  1  0
  9 10  1  0
  9  8  2  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
 13 12  1  0
 25 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
 14 37  1  0
 16 38  1  1
 18 39  1  6
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  1
 22 44  1  0
 23 45  1  6
 24 46  1  0
 25 47  1  6
 26 48  1  0
 10 35  1  0
 10 36  1  0
M  END


  Mrv1533004191520372D          

 28 30  0  0  0  0            999 V2000
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -3.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    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  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  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
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308479

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)=CCN1C2=C(N(C=N2)C2OC(CO)C(O)C(O)C2O)C(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O7/c1-7(4-22)2-3-20-14-9(13(17)19-16(20)27)21(6-18-14)15-12(26)11(25)10(24)8(5-23)28-15/h2,6,8,10-12,15,22-26H,3-5H2,1H3,(H2,17,19,27)

> <INCHI_KEY>
HCQVMYORTOOZOL-UHFFFAOYSA-N

> <FORMULA>
C16H23N5O7

> <MOLECULAR_WEIGHT>
397.388

> <EXACT_MASS>
397.159748101

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39820163008817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-3-(4-hydroxy-3-methylbut-2-en-1-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,7-dihydro-2H-purin-2-one

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-3.4850840163333334

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.26785766337802

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.358471214869269

> <JCHEM_PKA_STRONGEST_BASIC>
-0.49654095852988844

> <JCHEM_POLAR_SURFACE_AREA>
186.89

> <JCHEM_REFRACTIVITY>
95.46870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-3-(4-hydroxy-3-methylbut-2-en-1-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.121   2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       7.454   0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.121  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.401  -4.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.432  -5.694   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.956  -7.159   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.895  -4.870   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.419  -6.334   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.864  -3.725   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.642  -4.046   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.310  -1.116   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.453   6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.120   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27    2   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₃N₅O₇

Average Mass

397.3880 Da

Monoisotopic Mass

397.15975 Da

IUPAC Name

6-amino-3-(4-hydroxy-3-methylbut-2-en-1-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,7-dihydro-2H-purin-2-one

Traditional Name

6-amino-3-(4-hydroxy-3-methylbut-2-en-1-yl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]purin-2-one

CAS Registry Number

Not Available

SMILES

CC(CO)=CCN1C2=C(N(C=N2)C2OC(CO)C(O)C(O)C2O)C(N)=NC1=O

InChI Identifier

InChI=1S/C16H23N5O7/c1-7(4-22)2-3-20-14-9(13(17)19-16(20)27)21(6-18-14)15-12(26)11(25)10(24)8(5-23)28-15/h2,6,8,10-12,15,22-26H,3-5H2,1H3,(H2,17,19,27)

InChI Key

HCQVMYORTOOZOL-UHFFFAOYSA-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

Species Name	Source	Reference
Gleditsia japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Hexose monosaccharide
N-glycosyl compound
Purinone
Imidazopyrimidine
Purine
Pyrimidone
Monosaccharide
N-substituted imidazole
Oxane
Pyrimidine
Imidolactam
Heteroaromatic compound
Azole
Imidazole
Urea
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Alcohol
Organic oxide
Organonitrogen compound
Primary alcohol
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-1.9	ALOGPS
logP	-3.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-0.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.47 m³·mol⁻¹	ChemAxon
Polarizability	39.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

75149030

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0308479)

MOL for NP0308479 (2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0308479 (2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0308479 (2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0308479 (2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0308479 (2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0308479 (2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0308479 (2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0308479 (2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0308479 (2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0308479 (2-[2-hydroxy-3-(4-hydroxy-3-methylbut-2-en-1-yl)-6-iminopurin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol)