NP-MRD: Showing NP-Card for 6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium (NP0219848)

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Record Information

Version

2.0

Created at

2022-09-05 20:58:50 UTC

Updated at

2022-09-05 20:58:50 UTC

NP-MRD ID

NP0219848

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium

Description

NSC691768 belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium is found in Heterostemma brownii. Based on a literature review very few articles have been published on NSC691768.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.9640   -1.0940    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    0.1183    0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    0.0787    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -1.0303    0.3155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -1.0948    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -2.2410    0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -3.4523    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    0.0797   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    1.2337   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    1.2017   -0.2069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354    2.2479   -0.5981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    3.6060   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    1.7148   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    0.4056   -0.2392 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1889   -0.5310   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566   -1.6880    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -1.6251   -0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592   -0.7857    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -3.3673    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665   -3.6166    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -4.3191    0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    2.0894   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    4.3300   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    3.9019   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    3.7704   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    2.2454   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -1.5297   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911   -0.5191    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -0.1295   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3 10  1  0
 10  9  1  0
  9  8  2  0
  8 14  1  0
 14 15  1  0
 14 13  2  0
 13 11  1  0
 11 12  1  0
  3  2  2  0
  2  1  1  0
  8  5  1  0
 11  9  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
 13 26  1  0
 12 23  1  0
 12 24  1  0
 12 25  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
M  CHG  1  14   1
M  END


  Mrv1652309052222582D          

 15 16  0  0  0  0            999 V2000
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   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
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  1  14   1
M  END
> <DATABASE_ID>
NP0219848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=NC(NC2=C1[N+](C)=CN2C)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N5O/c1-10-9-11-7-6(8(12-9)15-4)13(2)5-14(7)3/h5H,1-4H3,(H,10,11,12)/q+1

> <INCHI_KEY>
LZSGIVDLCQPASF-UHFFFAOYSA-N

> <FORMULA>
C9H14N5O

> <MOLECULAR_WEIGHT>
208.244

> <EXACT_MASS>
208.119286511

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.21262287296102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methoxy-7,9-dimethyl-2-(methylimino)-3,9-dihydro-2H-purin-7-ium

> <JCHEM_LOGP>
-3.903916794471745

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.081953166747062

> <JCHEM_PKA_STRONGEST_BASIC>
-6.244667608765465

> <JCHEM_POLAR_SURFACE_AREA>
54.790000000000006

> <JCHEM_REFRACTIVITY>
57.9283

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-7,9-dimethyl-2-(methylimino)-3H-purin-7-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.591   4.383   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.258   2.073   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉H₁₄N₅O

Average Mass

208.2440 Da

Monoisotopic Mass

208.11929 Da

IUPAC Name

6-methoxy-7,9-dimethyl-2-(methylimino)-3,9-dihydro-2H-purin-7-ium

Traditional Name

6-methoxy-7,9-dimethyl-2-(methylimino)-3H-purin-7-ium

CAS Registry Number

Not Available

SMILES

COC1=NC(NC2=C1[N+](C)=CN2C)=NC

InChI Identifier

InChI=1S/C9H14N5O/c1-10-9-11-7-6(8(12-9)15-4)13(2)5-14(7)3/h5H,1-4H3,(H,10,11,12)/q+1

InChI Key

LZSGIVDLCQPASF-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
Heterostemma brownii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Hypoxanthines

Alternative Parents

Substituents

Hypoxanthine
Alkyl aryl ether
Aminopyrimidine
Secondary aliphatic/aromatic amine
N-substituted imidazole
Pyrimidine
Azole
Heteroaromatic compound
Imidazole
Ether
Azacycle
Secondary amine
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic cation
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	-3.9	ChemAxon
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.79 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.93 m³·mol⁻¹	ChemAxon
Polarizability	22.21 Å³	ChemAxon
Number of Rings	2	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

347425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

391985

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium (NP0219848)

MOL for NP0219848 (6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium)

3D MOL for NP0219848 (6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium)

3D SDF for NP0219848 (6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium)

3D-SDF for NP0219848 (6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium)

PDB for NP0219848 (6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium)

3D PDB for NP0219848 (6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium)

SMILES for NP0219848 (6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium)

INCHI for NP0219848 (6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium)

Structure for NP0219848 (6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium)

3D Structure for NP0219848 (6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium)