NP-MRD: Showing NP-Card for (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol (NP0178717)

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Record Information

Version

2.0

Created at

2022-09-03 16:45:57 UTC

Updated at

2022-09-03 16:45:57 UTC

NP-MRD ID

NP0178717

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

1-[6-[(3-Hydroxybenzyl)amino]-9H-purin-9-yl]-1-deoxy-beta-D-glucopyranose 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). (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol is found in Populus canadensis. Based on a literature review very few articles have been published on 1-[6-[(3-Hydroxybenzyl)amino]-9H-purin-9-yl]-1-deoxy-beta-D-glucopyranose.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218452D          

 29 32  0  0  1  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  1  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  1  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
    1.4358   -2.7631    0.0000 C   0  0  2  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  1  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  2  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  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  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  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
 17 19  2  0  0  0  0
 13 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  9 23  1  0  0  0  0
  6 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  6  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.8333    2.7565    2.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    1.6979    1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    1.6230    0.2005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3968    1.4732    0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.5617   -0.6728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4099    0.5839   -0.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    1.6672   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    1.3089   -0.0698 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -0.0118   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -0.8720   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -0.4568    0.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149   -1.4182    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778   -0.7206    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.5073    1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827    0.1491    2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8313    0.5788    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    0.3852   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2216    0.8267   -1.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -0.2807   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -2.1789   -0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -2.6253   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -1.7626   -0.5925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.4511   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -0.8206   -0.5650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1452   -1.5107   -1.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -0.7773   -0.4582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2287   -1.2792    0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794    0.5981   -0.6320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4216    0.9678   -1.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119    2.5006    3.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361    0.7065    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4393    1.7946    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704    2.6055   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    0.9290   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    2.6895   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965    0.5589    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -2.2060    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489   -1.9225   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237   -0.8348    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.3244    3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593    1.0910    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003    0.6607   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689   -0.4204   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -3.6803   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -1.4184    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -2.4667   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -1.4628   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2042   -1.1220    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343    0.5825   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464    1.5856   -2.2262 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  6
  5 34  1  6
 24 45  1  1
 25 46  1  0
 26 47  1  6
 27 48  1  0
 28 49  1  1
 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


  Mrv1652309032218452D          

 29 32  0  0  1  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  1  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  1  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
    1.4358   -2.7631    0.0000 C   0  0  2  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  1  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  2  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  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  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  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
 17 19  2  0  0  0  0
 13 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  9 23  1  0  0  0  0
  6 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0178717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)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)/t11-,13-,14+,15-,18-/m1/s1

> <INCHI_KEY>
YNXKWFPNXBSGHP-BWOYXGKQSA-N

> <FORMULA>
C18H21N5O6

> <MOLECULAR_WEIGHT>
403.395

> <EXACT_MASS>
403.149183416

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.540185707116166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.998686936666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.358405931165152

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.415109898739146

> <JCHEM_PKA_STRONGEST_BASIC>
3.69597443022806

> <JCHEM_POLAR_SURFACE_AREA>
166.01

> <JCHEM_REFRACTIVITY>
101.24500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         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  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.924   1.777   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.590   2.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   4.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.257   4.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.257   6.397   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590   7.167   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   6.397   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.258   7.167   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.924   4.857   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.187  -4.838   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.235  -7.767   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.222  -8.407   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   13                                                       
CONECT   20   10   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    9    6                                                  
CONECT   24    5   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    3   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
1-[6-[(3-Hydroxybenzyl)amino]-9H-purin-9-yl]-1-deoxy-b-D-glucopyranose	Generator
1-[6-[(3-Hydroxybenzyl)amino]-9H-purin-9-yl]-1-deoxy-β-D-glucopyranose	Generator

Chemical Formula

C₁₈H₂₁N₅O₆

Average Mass

403.3950 Da

Monoisotopic Mass

403.14918 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)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)/t11-,13-,14+,15-,18-/m1/s1

InChI Key

YNXKWFPNXBSGHP-BWOYXGKQSA-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
Purine
Imidazopyrimidine
Benzylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aminopyrimidine
Phenol
Benzenoid
Imidolactam
Pyrimidine
Monocyclic benzene moiety
N-substituted imidazole
Oxane
Monosaccharide
Heteroaromatic compound
Imidazole
Azole
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Alcohol
Organic nitrogen compound
Amine
Primary alcohol
Hydrocarbon derivative
Organonitrogen 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	-1	ChemAxon
pKa (Strongest Acidic)	9.42	ChemAxon
pKa (Strongest Basic)	3.7	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	40.54 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

9864650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11689923

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol (NP0178717)

MOL for NP0178717 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

3D MOL for NP0178717 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

3D SDF for NP0178717 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

3D-SDF for NP0178717 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

PDB for NP0178717 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

3D PDB for NP0178717 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

SMILES for NP0178717 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

INCHI for NP0178717 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

Structure for NP0178717 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)

3D Structure for NP0178717 ((2r,3s,4s,5r,6r)-2-(hydroxymethyl)-6-(6-{[(3-hydroxyphenyl)methyl]amino}purin-9-yl)oxane-3,4,5-triol)