NP-MRD: Showing NP-Card for 2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol (NP0189620)

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Record Information

Version

2.0

Created at

2022-09-04 06:07:40 UTC

Updated at

2022-09-04 06:07:40 UTC

NP-MRD ID

NP0189620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol

Description

2-(Hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}-9H-purin-9-yl)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-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol is found in Populus canadensis. 2-(Hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}-9H-purin-9-yl)oxane-3,4,5-triol is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201500202D          

 29 32  0  0  0  0            999 V2000
   -1.2400   -4.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  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
 15 16  2  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 19 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 12 29  1  0  0  0  0
 15 29  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.4205    1.9223   -1.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303    2.1777   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690    0.8717    0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8133    1.2003    1.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.1554    1.6393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6944    0.3002    1.2734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    1.3599    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    1.2258    0.3956 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    0.0704    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.6076    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -0.0813    0.5067 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -0.7800    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874    0.0217   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844    1.3834    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798    2.1448   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    1.4932   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    0.1129   -1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802   -0.4860   -2.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -0.5932   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -1.8037    1.6701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -2.3415    2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -1.6741    2.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.4939    1.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974   -1.1375    1.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1318   -2.2399    1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -1.2745   -0.2059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4994   -2.3833   -0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241   -0.0314   -0.7661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5348    0.7013   -1.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1910    1.5509   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6987    2.8950    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309    2.5958   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7654    0.4953    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.2282    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    2.2478    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.8337    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -1.7688    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896   -0.8908    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    1.9300    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1440    3.2120   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9233    2.1210   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731   -1.4983   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100   -1.6782   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044   -3.3103    2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484   -1.0952    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -2.5428    2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -1.3584   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -3.0434   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150   -0.2874   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.1509   -1.6410 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
  4  5  1  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 28  3  1  0
 23  6  1  0
 23  9  1  0
 19 13  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  1
  5 34  1  1
 24 45  1  1
 25 46  1  0
 26 47  1  6
 27 48  1  0
 28 49  1  6
 29 50  1  0
  7 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
M  END


  Mrv1533004201500202D          

 29 32  0  0  0  0            999 V2000
   -1.2400   -4.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  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
 15 16  2  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 19 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 12 29  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(C(O)C(O)C1O)N1C=NC2=C(NCC3=CC=CC(O)=C3)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O6/c24-6-11-13(26)14(27)15(28)18(29-11)23-8-22-12-16(20-7-21-17(12)23)19-5-9-2-1-3-10(25)4-9/h1-4,7-8,11,13-15,18,24-28H,5-6H2,(H,19,20,21)

> <INCHI_KEY>
YNXKWFPNXBSGHP-UHFFFAOYSA-N

> <FORMULA>
C18H21N5O6

> <MOLECULAR_WEIGHT>
403.395

> <EXACT_MASS>
403.149183416

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.56222068302114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.998686936666667

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.358405941943893

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.415120659979753

> <JCHEM_PKA_STRONGEST_BASIC>
4.841479148951276

> <JCHEM_POLAR_SURFACE_AREA>
166.01

> <JCHEM_REFRACTIVITY>
101.245

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0      -2.315  -7.583   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.143  -4.334   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.187  -4.838   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.235  -7.767   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.222  -8.407   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.924   1.777   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.590   2.547   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590   4.087   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.257   4.857   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.257   6.397   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.590   7.167   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924   6.397   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.258   7.167   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.924   4.857   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19                                                       
CONECT   26   16   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   12   15                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₁N₅O₆

Average Mass

403.3950 Da

Monoisotopic Mass

403.14918 Da

IUPAC Name

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

Traditional Name

2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C(O)C1O)N1C=NC2=C(NCC3=CC=CC(O)=C3)N=CN=C12

InChI Identifier

InChI=1S/C18H21N5O6/c24-6-11-13(26)14(27)15(28)18(29-11)23-8-22-12-16(20-7-21-17(12)23)19-5-9-2-1-3-10(25)4-9/h1-4,7-8,11,13-15,18,24-28H,5-6H2,(H,19,20,21)

InChI Key

YNXKWFPNXBSGHP-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
Populus canadensis	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

N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Imidazopyrimidine
Purine
Benzylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aminopyrimidine
Phenol
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Monosaccharide
N-substituted imidazole
Oxane
Pyrimidine
Imidolactam
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Polyol
Azacycle
Secondary amine
Organoheterocyclic compound
Oxacycle
Organic nitrogen compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Amine
Organonitrogen compound
Organopnictogen compound
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	-0.47	ALOGPS
logP	-1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.42	ChemAxon
pKa (Strongest Basic)	4.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.24 m³·mol⁻¹	ChemAxon
Polarizability	40.56 Å³	ChemAxon
Number of Rings	4	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

73063013

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-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol (NP0189620)

MOL for NP0189620 (2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

3D MOL for NP0189620 (2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

3D SDF for NP0189620 (2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

3D-SDF for NP0189620 (2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

PDB for NP0189620 (2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

3D PDB for NP0189620 (2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

SMILES for NP0189620 (2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

INCHI for NP0189620 (2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

Structure for NP0189620 (2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

3D Structure for NP0189620 (2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)