NP-MRD: Showing NP-Card for 2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol (NP0227287)

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Record Information

Version

2.0

Created at

2022-09-06 06:33:51 UTC

Updated at

2022-09-06 06:33:51 UTC

NP-MRD ID

NP0227287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol

Description

AC1MM12D belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. 2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol is found in Arabidopsis thaliana and Populus alba. AC1MM12D is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523582D          

 27 29  0  0  0  0            999 V2000
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    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
    1.7798   -0.2549    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    1.0799    0.0000 N   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
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    5.7750    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 10 14  1  0  0  0  0
  2 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
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.4890    1.3474    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -0.0925    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -0.7422    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -0.0456   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -0.5884   -0.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -0.0028   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    1.0648   -1.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    1.6138   -1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    1.1199   -1.4214 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145    0.0508   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591   -0.6274   -0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157   -1.6014    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -1.5349    0.6167 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341   -0.5064   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.8051    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -0.3449    1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -0.4412   -0.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3445   -1.4794   -0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249   -0.9958   -0.5199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5677   -2.1801   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8696   -1.6517   -0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631    0.0345    0.5352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5480   -0.4863    1.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    1.2590    0.2206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7845    2.3153   -0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433    0.8510   -0.8045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9680    1.8265   -0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    1.5374    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    1.9021    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    1.7574    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364   -1.7941   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    0.0154   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    1.0261   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -1.4090    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9609    2.4847   -2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2837   -0.4735   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2408   -2.3635    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588   -0.6681    2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817   -1.9122    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429   -0.7947   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -0.5687   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4136   -2.7022    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428   -2.8206   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1604   -1.5195   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450    0.3215    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864    0.1322    2.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918    1.6153    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6754    2.2288    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    0.7465   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187    2.6705   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 15  1  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
 24 26  1  0
 26 27  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 14  2  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
 26 17  1  0
  7  6  1  0
 10 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  6
 19 41  1  6
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
 12 37  1  0
 11 36  1  0
  8 35  1  0
M  END


  Mrv1533004171523582D          

 27 29  0  0  0  0            999 V2000
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    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
    1.7798   -0.2549    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    1.0799    0.0000 N   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
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    5.7750    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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 10 14  1  0  0  0  0
  2 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
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(COC1OC(CO)C(O)C(O)C1O)=CCNC1=C2N=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)

> <INCHI_KEY>
UUPDCCPAOMDMPT-UHFFFAOYSA-N

> <FORMULA>
C16H23N5O6

> <MOLECULAR_WEIGHT>
381.389

> <EXACT_MASS>
381.164833481

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.68321821896411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-({2-methyl-4-[(9H-purin-6-yl)amino]but-2-en-1-yl}oxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-1.9196693613333338

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212278026031221

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86601150602431

> <JCHEM_PKA_STRONGEST_BASIC>
5.058682713436441

> <JCHEM_POLAR_SURFACE_AREA>
165.87

> <JCHEM_REFRACTIVITY>
95.39890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.417   0.770   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       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.454   9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.454  10.780   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.121  11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.121  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.787  13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.787  15.400   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.454  13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.454  15.400   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.788  13.090   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.122  13.860   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.788  11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.122  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    6   10                                                  
CONECT   15    2   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
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   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₃N₅O₆

Average Mass

381.3890 Da

Monoisotopic Mass

381.16483 Da

IUPAC Name

2-(hydroxymethyl)-6-({2-methyl-4-[(9H-purin-6-yl)amino]but-2-en-1-yl}oxy)oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{[2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(COC1OC(CO)C(O)C(O)C1O)=CCNC1=C2N=CNC2=NC=N1

InChI Identifier

InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)

InChI Key

UUPDCCPAOMDMPT-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
Arabidopsis thaliana	LOTUS Database	35616633
Populus alba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Quinolizine
3-alkylindole
Indole
Aralkylamine
Piperidine
Benzenoid
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Azacycle
Hydrocarbon derivative
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alcohol
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	-0.56	ALOGPS
logP	-1.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	5.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.87 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.4 m³·mol⁻¹	ChemAxon
Polarizability	38.68 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	Yes	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

3253682

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol (NP0227287)

MOL for NP0227287 (2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0227287 (2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0227287 (2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0227287 (2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol)

PDB for NP0227287 (2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0227287 (2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0227287 (2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0227287 (2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol)

Structure for NP0227287 (2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0227287 (2-(hydroxymethyl)-6-{[2-methyl-4-(3h-purin-6-ylamino)but-2-en-1-yl]oxy}oxane-3,4,5-triol)