NP-MRD: Showing NP-Card for 1,3,7-trimethylguanine (NP0025840)

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Record Information

Version

2.0

Created at

2021-06-19 17:51:18 UTC

Updated at

2021-06-29 23:51:01 UTC

NP-MRD ID

NP0025840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3,7-trimethylguanine

Provided By

JEOL Database JEOL Logo

Description

1,3,7-trimethylguanine is found in Eudistoma. 1,3,7-trimethylguanine was first documented in 2001 (Van Wagoner, R. M., et al.). Based on a literature review very few articles have been published on 2-imino-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purin-6-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119513D          

 25 26  0  0  0  0            999 V2000
   -1.5593   -0.3787   -4.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216    0.3985   -3.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933   -0.0327   -2.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -1.0254   -2.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    0.8087   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    1.9183   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844    2.5356    0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    1.8012    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    0.7394   -0.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -0.2601    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    2.3146   -2.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9151    3.5054   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    1.5435   -3.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374    1.8155   -4.1706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -1.2421   -4.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -0.7311   -4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    0.2629   -5.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955    1.9924    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -1.2379    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -0.0450    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -0.2317   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820    3.2564   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    4.2506   -2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    3.9878   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    2.6558   -3.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  2  0  0  0  0
 11  6  1  0  0  0  0
  5  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2 13  1  0  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  5  1  0  0  0  0
 13 14  2  3  0  0  0
  9 10  1  0  0  0  0
 14 25  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025840

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N=C1N(C2=C(N(C([H])=N2)C([H])([H])[H])C(=O)N1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O/c1-11-4-10-6-5(11)7(14)13(3)8(9)12(6)2/h4,9H,1-3H3

> <INCHI_KEY>
ZEVFIFMKLBYWMH-UHFFFAOYSA-N

> <FORMULA>
C8H11N5O

> <MOLECULAR_WEIGHT>
193.21

> <EXACT_MASS>
193.096359994

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.53820877602988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-imino-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purin-6-one

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-0.3754507450000003

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1409792643941945

> <JCHEM_POLAR_SURFACE_AREA>
65.22

> <JCHEM_REFRACTIVITY>
63.4221

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-imino-1,3,7-trimethylpurin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.559  -0.379  -4.593  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.422   0.399  -3.373  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.493  -0.033  -2.422  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.220  -1.025  -2.542  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.451   0.809  -1.273  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.231   1.918  -1.113  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.984   2.536   0.079  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.051   1.801   0.649  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.305   0.739  -0.138  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.294  -0.260   0.180  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.121   2.315  -2.046  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.915   3.505  -1.803  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.222   1.544  -3.200  0.00  0.00           C+0
HETATM   14  N   UNK     0      -3.037   1.815  -4.171  0.00  0.00           N+0
HETATM   15  H   UNK     0      -0.890  -1.242  -4.617  0.00  0.00           H+0
HETATM   16  H   UNK     0      -2.592  -0.731  -4.678  0.00  0.00           H+0
HETATM   17  H   UNK     0      -1.338   0.263  -5.453  0.00  0.00           H+0
HETATM   18  H   UNK     0       0.396   1.992   1.617  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.806  -1.238   0.201  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.728  -0.045   1.160  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.075  -0.232  -0.583  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.982   3.256  -1.810  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.728   4.251  -2.584  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.704   3.988  -0.842  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.575   2.656  -3.962  0.00  0.00           H+0
CONECT    1    2   15   16   17                                             
CONECT    2    3    1   13                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3    9                                                  
CONECT    6    5   11    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   19   20   21                                             
CONECT   11   13   12    6                                                  
CONECT   12   11   22   23   24                                             
CONECT   13   11    2   14                                                  
CONECT   14   13   25                                                       
CONECT   15    1                                                            
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    8                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21   10                                                            
CONECT   22   12                                                            
CONECT   23   12                                                            
CONECT   24   12                                                            
CONECT   25   14                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
137-Trimethylguanine	ChEMBL

Chemical Formula

C₈H₁₁N₅O

Average Mass

193.2100 Da

Monoisotopic Mass

193.09636 Da

IUPAC Name

2-imino-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purin-6-one

Traditional Name

2-imino-1,3,7-trimethylpurin-6-one

CAS Registry Number

Not Available

SMILES

[H]N=C1N(C2=C(N(C([H])=N2)C([H])([H])[H])C(=O)N1C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C8H11N5O/c1-11-4-10-6-5(11)7(14)13(3)8(9)12(6)2/h4,9H,1-3H3

InChI Key

ZEVFIFMKLBYWMH-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eudistoma	JEOL database	Van Wagoner, R. M., et al, J. Nat. Prod. 64, 1100 (2001)

Chemical Taxonomy

Classification

Not classified

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	-0.85	ALOGPS
logP	-0.38	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	1.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	63.42 m³·mol⁻¹	ChemAxon
Polarizability	19.54 Å³	ChemAxon
Number of Rings	2	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

10448196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

184152

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Van Wagoner, R. M., et al. (2001). Van Wagoner, R. M., et al, J. Nat. Prod. 64, 1100 (2001). J. Nat. Prod..

Showing NP-Card for 1,3,7-trimethylguanine (NP0025840)

MOL for NP0025840 (1,3,7-trimethylguanine)

3D MOL for NP0025840 (1,3,7-trimethylguanine)

3D SDF for NP0025840 (1,3,7-trimethylguanine)

3D-SDF for NP0025840 (1,3,7-trimethylguanine)

PDB for NP0025840 (1,3,7-trimethylguanine)

3D PDB for NP0025840 (1,3,7-trimethylguanine)

SMILES for NP0025840 (1,3,7-trimethylguanine)

INCHI for NP0025840 (1,3,7-trimethylguanine)

Structure for NP0025840 (1,3,7-trimethylguanine)

3D Structure for NP0025840 (1,3,7-trimethylguanine)