NP-MRD: Showing NP-Card for 7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione (NP0286662)

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Record Information

Version

2.0

Created at

2022-09-09 15:20:05 UTC

Updated at

2022-09-09 15:20:05 UTC

NP-MRD ID

NP0286662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione

Description

NSC609247 belongs to the class of organic compounds known as epothilones and analogues. These are macrolides consisting of a 16-member lactone ring conjugated at the carbon 16 with a 1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group. Some epothilone analogues containing a lactam ring instead of the lactone ring. 7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione is found in Phidolopora pacifica. NSC609247 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.8606   -0.8762   -2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -0.1794   -1.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -0.6817   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -1.7824   -0.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.0210    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    1.2147    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1446    1.6987    1.7814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    0.8025    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -0.2668    1.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -1.3934    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -1.2024    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -1.6595   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601   -1.4455   -1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -0.7610   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.5285   -2.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -0.2884   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244    0.4286    0.5381 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.8621    1.1348   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414    0.2913    1.8838 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8720   -0.5085    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    1.7244    0.2290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048    3.0136    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238    1.0140   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6491    1.5312   -1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -1.0578   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301   -1.9052   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659   -0.2919   -3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    0.8850    2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -2.3154    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -1.6329    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -2.2076   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -1.8269   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -0.8577   -3.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.1288    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    3.0151    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    3.7521    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273    3.3130    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21  6  1  0
  6  5  2  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 20  2  0
 16 17  1  0
 17 19  1  0
 17 18  2  0
  9  8  1  0
  8  7  2  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
  2 23  1  0
 23 24  2  0
 23 21  1  0
  7  6  1  0
 20 11  1  0
 22 35  1  0
 22 36  1  0
 22 37  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 20 34  1  0
  8 28  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  CHG  2  17   1  19  -1
M  END


  Mrv1533004231520502D          

 24 26  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   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
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    5.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    3.8581    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8567    3.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538    4.4712    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  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
 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  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 10 22  1  0  0  0  0
  7 22  2  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  CHG  2  19   1  21  -1
M  END
> <DATABASE_ID>
NP0286662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2=C(N(CC3=CC=C(O)C(=C3)[N+]([O-])=O)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N5O5/c1-16-12-11(13(21)17(2)14(16)22)18(7-15-12)6-8-3-4-10(20)9(5-8)19(23)24/h3-5,7,20H,6H2,1-2H3

> <INCHI_KEY>
LLWMYLUVPAFKNJ-UHFFFAOYSA-N

> <FORMULA>
C14H13N5O5

> <MOLECULAR_WEIGHT>
331.288

> <EXACT_MASS>
331.091668539

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.198366541120038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.8152463933333338

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.912535805802553

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9922488891354616

> <JCHEM_POLAR_SURFACE_AREA>
121.81

> <JCHEM_REFRACTIVITY>
82.7452

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.591   1.303   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.680   6.698   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.204   8.162   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.235   9.307   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.741   8.987   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.772  10.131   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.217   7.522   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.187   6.378   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.723   7.202   0.000  0.00  0.00           N+1
HETATM   20  O   UNK     0       7.199   5.737   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.754   8.346   0.000  0.00  0.00           O-1
HETATM   22  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   12                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   10    7   23                                                  
CONECT   23   22    2   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₃N₅O₅

Average Mass

331.2880 Da

Monoisotopic Mass

331.09167 Da

IUPAC Name

7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Traditional Name

7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione

CAS Registry Number

Not Available

SMILES

CN1C2=C(N(CC3=CC=C(O)C(=C3)[N+]([O-])=O)C=N2)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C14H13N5O5/c1-16-12-11(13(21)17(2)14(16)22)18(7-15-12)6-8-3-4-10(20)9(5-8)19(23)24/h3-5,7,20H,6H2,1-2H3

InChI Key

LLWMYLUVPAFKNJ-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
Phidolopora pacifica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epothilones and analogues. These are macrolides consisting of a 16-member lactone ring conjugated at the carbon 16 with a 1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group. Some epothilone analogues containing a lactam ring instead of the lactone ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Epothilones and analogues

Direct Parent

Epothilones and analogues

Alternative Parents

Substituents

Epothilone
2,4-disubstituted 1,3-thiazole
Azole
Heteroaromatic compound
Thiazole
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Carboxylic acid derivative
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.92	ALOGPS
logP	0.82	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.91	ChemAxon
pKa (Strongest Basic)	-0.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.81 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	82.75 m³·mol⁻¹	ChemAxon
Polarizability	31.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

355503

PDB ID

Not Available

ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione (NP0286662)

MOL for NP0286662 (7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione)

3D MOL for NP0286662 (7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione)

3D SDF for NP0286662 (7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione)

3D-SDF for NP0286662 (7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione)

PDB for NP0286662 (7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione)

3D PDB for NP0286662 (7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione)

SMILES for NP0286662 (7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione)

INCHI for NP0286662 (7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione)

Structure for NP0286662 (7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione)

3D Structure for NP0286662 (7-[(4-hydroxy-3-nitrophenyl)methyl]-1,3-dimethylpurine-2,6-dione)