NP-MRD: Showing NP-Card for (2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol (NP0241856)

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Record Information

Version

2.0

Created at

2022-09-07 02:02:22 UTC

Updated at

2022-09-07 02:02:22 UTC

NP-MRD ID

NP0241856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

Description

Kinetin riboside belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. (2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol is found in Cocos nucifera. (2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol was first documented in 2021 (PMID: 34199921). Based on a literature review a small amount of articles have been published on Kinetin riboside (PMID: 34521037) (PMID: 34459884) (PMID: 34296590) (PMID: 34204594).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204022D          

 25 28  0  0  1  0            999 V2000
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    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
    1.2559    2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    2.6745    0.0000 O   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
    1.3687   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    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
 13 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
  6 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
    6.7732    0.3104   -0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   -0.4999    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -0.0649   -0.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4531   -0.8031    0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328   -0.1262    0.0356 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0984   -0.6159    0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -1.1887    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -1.4887    1.7852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766   -1.1139    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -1.1629    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -1.7242    0.9111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -1.7775    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468   -0.4078    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4612   -0.0389   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815    1.3488   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422    1.7492   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5730    0.6808    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728   -0.6694   -1.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -0.1373   -1.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -0.0915   -1.3591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -0.5651   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    1.3036    0.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2170    2.1100   -0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    1.3384    0.3765 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6422    2.3077   -0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6395   -0.1305   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016   -1.5290   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575   -0.4684    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3932   -0.1823   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.2252   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -1.3593    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -2.0999    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397   -2.3500    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873   -2.3001   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2731   -0.7036   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2872    1.9664   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9239    2.7951   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    0.2572   -2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    1.6442    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    1.5798   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692    1.4540    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    2.9784   -0.6138 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 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  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
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 24  3  1  0
 21  6  1  0
 21  9  1  0
 17 13  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  6
  5 30  1  6
 22 39  1  1
 23 40  1  0
 24 41  1  1
 25 42  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
M  END


  Mrv1652309072204022D          

 25 28  0  0  1  0            999 V2000
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    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
    1.2559    2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    2.6745    0.0000 O   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
    1.3687   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    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
 13 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
  6 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0241856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(NCC3=CC=CO3)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
CAGLGYNQQSIUGX-SDBHATRESA-N

> <FORMULA>
C15H17N5O5

> <MOLECULAR_WEIGHT>
347.331

> <EXACT_MASS>
347.122968667

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.54140593147302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.0045400290000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.865889687164433

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45300627161815

> <JCHEM_PKA_STRONGEST_BASIC>
3.676613920189313

> <JCHEM_POLAR_SURFACE_AREA>
138.69

> <JCHEM_REFRACTIVITY>
85.6925

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.900  -8.466   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.061  -6.934   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.185  -4.489   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       2.344   4.992   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.820   6.457   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.360   6.457   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.836   4.992   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.095  -5.259   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.650  -6.505   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.126  -7.970   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   10   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    9    6                                                  
CONECT   22    5   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    3   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Value	Source
KR (Kinetin riboside)	MeSH
6-Furfuryladenine riboside	MeSH
N6-Furfuryladenosine	MeSH

Chemical Formula

C₁₅H₁₇N₅O₅

Average Mass

347.3310 Da

Monoisotopic Mass

347.12297 Da

IUPAC Name

(2R,3R,4S,5R)-2-(6-{[(furan-2-yl)methyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

(2R,3R,4S,5R)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(NCC3=CC=CO3)N=CN=C12

InChI Identifier

InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1

InChI Key

CAGLGYNQQSIUGX-SDBHATRESA-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
Cocos nucifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monosaccharide
Imidolactam
N-substituted imidazole
Pyrimidine
Heteroaromatic compound
Imidazole
Furan
Azole
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Secondary amine
Amine
Organonitrogen compound
Alcohol
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Primary alcohol
Hydrocarbon derivative
Organic nitrogen 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)	12.45	ChemAxon
pKa (Strongest Basic)	3.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.69 m³·mol⁻¹	ChemAxon
Polarizability	34.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

19164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mikula A, Tomaszewicz W, Dziurka M, Kazmierczak A, Grzyb M, Sobczak M, Zdankowski P, Rybczynski J: The Origin of the Cyathea delgadii Sternb. Somatic Embryos Is Determined by the Developmental State of Donor Tissue and Mutual Balance of Selected Metabolites. Cells. 2021 Jun 4;10(6). pii: cells10061388. doi: 10.3390/cells10061388. [PubMed:34199921 ]
Won J, Oh SA, Shin H, Kim E, Lee G, Noh K, Choi HK, Oh S, Kang W: Absolute oral and subcutaneous bioavailability of ortho-topolin riboside in mice. J Pharm Biomed Anal. 2021 Nov 30;206:114363. doi: 10.1016/j.jpba.2021.114363. Epub 2021 Sep 4. [PubMed:34521037 ]
Aizezi Y, Shu H, Zhang L, Zhao H, Peng Y, Lan H, Xie Y, Li J, Wang Y, Guo H, Jiang K: Cytokinin regulates apical hook development via the coordinated actions of EIN3/EIL1 and PIF transcription factors in Arabidopsis. J Exp Bot. 2022 Jan 5;73(1):213-227. doi: 10.1093/jxb/erab403. [PubMed:34459884 ]
Wei WZ, Li B, Lin JX, Zhao J, Zhang XF, Wang XQ, Lv Z, Liu J: Analysis of long non-coding RNA expression profiles in disuse osteoporosis using microarray and bioinformatics. J Biol Regul Homeost Agents. 2021 Aug 27;35(4). doi: 10.23812/21-246-A. Epub 2021 Jul 23. [PubMed:34296590 ]
Orlicka-Plocka M, Fedoruk-Wyszomirska A, Gurda-Wozna D, Pawelczak P, Krawczyk P, Giel-Pietraszuk M, Framski G, Ostrowski T, Wyszko E: Implications of Oxidative Stress in Glioblastoma Multiforme Following Treatment with Purine Derivatives. Antioxidants (Basel). 2021 Jun 12;10(6):950. doi: 10.3390/antiox10060950. [PubMed:34204594 ]
LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol (NP0241856)

MOL for NP0241856 ((2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol)

3D MOL for NP0241856 ((2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol)

3D SDF for NP0241856 ((2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol)

3D-SDF for NP0241856 ((2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol)

PDB for NP0241856 ((2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol)

3D PDB for NP0241856 ((2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol)

SMILES for NP0241856 ((2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol)

INCHI for NP0241856 ((2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol)

Structure for NP0241856 ((2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol)

3D Structure for NP0241856 ((2r,3r,4s,5r)-2-{6-[(furan-2-ylmethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol)