NP-MRD: Showing NP-Card for 2-azahypoxanthine (NP0009229)

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Record Information

Version

2.0

Created at

2020-12-09 06:38:44 UTC

Updated at

2021-07-15 17:02:40 UTC

NP-MRD ID

NP0009229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-azahypoxanthine

Provided By

NPAtlas

Description

2-azahypoxanthine is found in Lepista sordida. It was first documented in 2010 (PMID: 20486242). Based on a literature review very few articles have been published on 2-Azahypoxanthine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106333D          

 13 14  0  0  0  0            999 V2000
   -1.1657    1.9917   -0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    0.7665   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100    0.0346   -0.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -1.2494    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -1.8111    0.2690 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265   -1.1081    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -1.3994    0.4631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.2738    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.7302    0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    0.2385   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    0.5012   -0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3374   -0.1591    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    1.7382   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=NC2=C1C(=O)N([H])N=N2

> <INCHI_IDENTIFIER>
InChI=1S/C4H3N5O/c10-4-2-3(6-1-5-2)7-9-8-4/h1H,(H2,5,6,7,8,10)

> <INCHI_KEY>
BTERLCQQBYXVIN-UHFFFAOYSA-N

> <FORMULA>
C4H3N5O

> <MOLECULAR_WEIGHT>
137.102

> <EXACT_MASS>
137.033759737

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.11944701612756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3H,4H,5H-imidazo[4,5-d][1,2,3]triazin-4-one

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
0.18497285933333324

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.478898972862385

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.136565780855069

> <JCHEM_PKA_STRONGEST_BASIC>
0.004653469443354541

> <JCHEM_POLAR_SURFACE_AREA>
82.5

> <JCHEM_REFRACTIVITY>
36.326899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H,5H-imidazo[4,5-d][1,2,3]triazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.166   1.992  -0.543  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.084   0.767  -0.282  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.210   0.035  -0.260  0.00  0.00           N+0
HETATM    4  N   UNK     0      -2.095  -1.249   0.018  0.00  0.00           N+0
HETATM    5  N   UNK     0      -0.909  -1.811   0.269  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.227  -1.108   0.254  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.533  -1.399   0.463  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.271  -0.274   0.316  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.428   0.730   0.013  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.161   0.239  -0.031  0.00  0.00           C+0
HETATM   11  H   UNK     0      -3.122   0.501  -0.460  0.00  0.00           H+0
HETATM   12  H   UNK     0       3.337  -0.159   0.414  0.00  0.00           H+0
HETATM   13  H   UNK     0       1.628   1.738  -0.172  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9    2    6                                                  
CONECT   11    3                                                            
CONECT   12    8                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄H₃N₅O

Average Mass

137.1020 Da

Monoisotopic Mass

137.03376 Da

IUPAC Name

3H,4H,5H-imidazo[4,5-d][1,2,3]triazin-4-one

Traditional Name

3H,5H-imidazo[4,5-d][1,2,3]triazin-4-one

CAS Registry Number

Not Available

SMILES

O=C1NN=NC2=C1NC=N2

InChI Identifier

InChI=1S/C4H3N5O/c10-4-2-3(6-1-5-2)7-9-8-4/h1H,(H2,5,6,7,8,10)

InChI Key

BTERLCQQBYXVIN-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Lepista sordida	NPAtlas	20486242

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	-0.19	ALOGPS
logP	0.18	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	0.0047	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.5 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	36.33 m³·mol⁻¹	ChemAxon
Polarizability	11.12 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

NPAtlas ID

NPA018575

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10446463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135421876

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Choi JH, Fushimi K, Abe N, Tanaka H, Maeda S, Morita A, Hara M, Motohashi R, Matsunaga J, Eguchi Y, Ishigaki N, Hashizume D, Koshino H, Kawagishi H: Disclosure of the "fairy" of fairy-ring-forming fungus Lepista sordida. Chembiochem. 2010 Jul 5;11(10):1373-7. doi: 10.1002/cbic.201000112. [PubMed:20486242 ]

Showing NP-Card for 2-azahypoxanthine (NP0009229)

MOL for NP0009229 (2-azahypoxanthine)

3D MOL for NP0009229 (2-azahypoxanthine)

3D SDF for NP0009229 (2-azahypoxanthine)

3D-SDF for NP0009229 (2-azahypoxanthine)

PDB for NP0009229 (2-azahypoxanthine)

3D PDB for NP0009229 (2-azahypoxanthine)

SMILES for NP0009229 (2-azahypoxanthine)

INCHI for NP0009229 (2-azahypoxanthine)

Structure for NP0009229 (2-azahypoxanthine)

3D Structure for NP0009229 (2-azahypoxanthine)