NP-MRD: Showing NP-Card for 5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol (NP0260930)

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Record Information

Version

2.0

Created at

2022-09-08 03:14:07 UTC

Updated at

2022-09-08 03:14:07 UTC

NP-MRD ID

NP0260930

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol

Description

5-({6-[(6-Amino-9H-purin-9-yl)methyl]-2-bromo-3,4-dihydroxyphenyl}methyl)-3,4-dibromobenzene-1,2-diol belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol is found in Rhodomela confervoides. 5-({6-[(6-Amino-9H-purin-9-yl)methyl]-2-bromo-3,4-dihydroxyphenyl}methyl)-3,4-dibromobenzene-1,2-diol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520262D          

 31 34  0  0  0  0            999 V2000
    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
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -1.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -2.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -3.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -3.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.7257    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.9519    0.0000 Br  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  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
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
    6.0797   -1.6390   -1.6497 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -0.7494   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0037    0.3861   -0.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    1.2273    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    1.0045    0.9442 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -0.1296    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -0.9987   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -2.0120   -0.5293 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -1.7728    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -0.6328    0.8358 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    0.0481    1.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    1.0686    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    2.3551    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    3.3032    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    4.5926    0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    3.0073   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    3.9604   -0.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189    1.6959   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899    1.4267   -0.7154 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.7224    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -0.6111    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -0.9878    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -1.0068    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716   -1.4324    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1480   -1.4305    1.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -1.8558   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095   -2.3085   -1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -1.8703   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -2.4736   -3.4192 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -1.4238   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -1.4480   -2.1164 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4567   -1.3122   -2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -2.6520   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    2.1278    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407   -2.4944    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.6476    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    0.5889    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    2.6176    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    4.8238    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    3.7886   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -0.7087    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.4256    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -0.6574    2.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0402   -1.7308    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9775   -2.3334   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 10  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  6  7  1  0
 20 12  1  0
 30 22  1  0
  1 32  1  0
  1 33  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 15 39  1  0
 17 40  1  0
 21 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 27 45  1  0
  4 34  1  0
M  END


  Mrv1533004191520262D          

 31 34  0  0  0  0            999 V2000
    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
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -1.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -2.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -3.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -3.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.7257    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.9519    0.0000 Br  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  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
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=C2N=CN(CC3=CC(O)=C(O)C(Br)=C3CC3=CC(O)=C(O)C(Br)=C3Br)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14Br3N5O4/c20-12-7(2-10(28)17(31)14(12)22)1-9-8(3-11(29)16(30)13(9)21)4-27-6-26-15-18(23)24-5-25-19(15)27/h2-3,5-6,28-31H,1,4H2,(H2,23,24,25)

> <INCHI_KEY>
LNDRNSGCCHZQMR-UHFFFAOYSA-N

> <FORMULA>
C19H14Br3N5O4

> <MOLECULAR_WEIGHT>
616.064

> <EXACT_MASS>
612.859593

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
47.892570683175066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(6-amino-9H-purin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.600927069333332

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.578310784698079

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.696983369288175

> <JCHEM_PKA_STRONGEST_BASIC>
5.113883878416976

> <JCHEM_POLAR_SURFACE_AREA>
150.54

> <JCHEM_REFRACTIVITY>
126.6378

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.877  -3.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.383  -2.765   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.414  -3.909   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.920  -3.589   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.938  -5.374   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.968  -6.518   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.432  -5.694   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0       3.956  -7.159   0.000  0.00  0.00          Br+0
HETATM   20  C   UNK     0       3.401  -4.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.895  -4.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.864  -3.725   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.310  -1.116   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.786   0.348   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.197  -1.436   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.227  -0.292   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.673  -2.901   0.000  0.00  0.00           C+0
HETATM   29 Br   UNK     0      -3.179  -3.221   0.000  0.00  0.00          Br+0
HETATM   30  C   UNK     0      -0.642  -4.046   0.000  0.00  0.00           C+0
HETATM   31 Br   UNK     0      -1.118  -5.510   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₄Br₃N₅O₄

Average Mass

616.0640 Da

Monoisotopic Mass

612.85959 Da

IUPAC Name

5-[(6-amino-9H-purin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol

Traditional Name

5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(CC3=CC(O)=C(O)C(Br)=C3CC3=CC(O)=C(O)C(Br)=C3Br)C2=NC=N1

InChI Identifier

InChI=1S/C19H14Br3N5O4/c20-12-7(2-10(28)17(31)14(12)22)1-9-8(3-11(29)16(30)13(9)21)4-27-6-26-15-18(23)24-5-25-19(15)27/h2-3,5-6,28-31H,1,4H2,(H2,23,24,25)

InChI Key

LNDRNSGCCHZQMR-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
Rhodomela confervoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
6-aminopurine
Imidazopyrimidine
Purine
Catechol
4-halophenol
3-halophenol
2-halophenol
3-bromophenol
2-bromophenol
4-bromophenol
Phenol
Bromobenzene
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Aminopyrimidine
Imidolactam
Pyrimidine
Aryl bromide
N-substituted imidazole
Aryl halide
Imidazole
Azole
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organobromide
Amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Primary amine
Hydrocarbon derivative
Organic oxygen compound
Organohalogen 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	3.59	ALOGPS
logP	4.6	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.7	ChemAxon
pKa (Strongest Basic)	5.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	150.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.64 m³·mol⁻¹	ChemAxon
Polarizability	47.89 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

16116470

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol (NP0260930)

MOL for NP0260930 (5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol)

3D MOL for NP0260930 (5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol)

3D SDF for NP0260930 (5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol)

3D-SDF for NP0260930 (5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol)

PDB for NP0260930 (5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol)

3D PDB for NP0260930 (5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol)

SMILES for NP0260930 (5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol)

INCHI for NP0260930 (5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol)

Structure for NP0260930 (5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol)

3D Structure for NP0260930 (5-[(6-aminopurin-9-yl)methyl]-3-bromo-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol)