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Showing NP-Card for 1-Methylhypoxanthine (NP0339197)

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Record Information
Version2.0
Created at2024-09-11 20:21:09 UTC
Updated at2024-09-11 20:21:10 UTC
NP-MRD IDNP0339197
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Methylhypoxanthine
Description1-Methylhypoxanthine 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. 1-Methylhypoxanthine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339197 (1-Methylhypoxanthine)


  Mrv1652303102016502D          

 11 12  0  0  0  0            999 V2000
   10.8729  -11.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -12.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -11.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575  -11.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424  -12.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576  -12.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -10.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  3  2  0  0  0  0
M  END
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3D MOL for NP0339197 (1-Methylhypoxanthine)

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3D SDF for NP0339197 (1-Methylhypoxanthine)

  Mrv1652303102016502D          

 11 12  0  0  0  0            999 V2000
   10.8729  -11.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -12.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -11.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575  -11.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424  -12.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576  -12.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1584  -10.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  3  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=NC2=C(NC=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)

> <INCHI_KEY>
KIQMCGMHGVXDFW-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O

> <MOLECULAR_WEIGHT>
150.138

> <EXACT_MASS>
150.054160834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.902792304179727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-6,7-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.6555935103333334

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.52419948895515

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24366062500078767

> <JCHEM_POLAR_SURFACE_AREA>
61.35

> <JCHEM_REFRACTIVITY>
40.941900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-7H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339197 (1-Methylhypoxanthine)
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PDB for NP0339197 (1-Methylhypoxanthine)
HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      20.296 -21.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.296 -23.332   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.962 -21.022   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      18.962 -24.102   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      17.629 -21.792   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      17.629 -23.332   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      21.761 -21.316   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      22.666 -22.562   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      21.761 -23.808   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      16.295 -21.022   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.962 -19.482   0.000  0.00  0.00           O+0
CONECT    1    3    7    2                                                  
CONECT    2    4    1    9                                                  
CONECT    3    1    5   11                                                  
CONECT    4    2    6                                                       
CONECT    5    3    6   10                                                  
CONECT    6    4    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8                                                       
CONECT   10    5                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0339197 (1-Methylhypoxanthine)
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SMILES for NP0339197 (1-Methylhypoxanthine)
CN1C=NC2=C(NC=N2)C1=O
Download
INCHI for NP0339197 (1-Methylhypoxanthine)
InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)
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View in JSmol
Synonyms
ValueSource
1,7-Dihydro-1-methyl-6H-purin-6-oneChEBI
1-Methyl-1,9-dihydro-6H-purin-6-oneChEBI
1-Methyl-1,9-dihydro-6H-purin-6-one (acd/name 4.0)HMDB
1-Methyl-1,9-dihydro-purin-6-oneHMDB
1-Methyl-hypoxanthineHMDB
2-(Methylthio)-4(3H)-quinazolinoneHMDB
2-(Methylthio)quinazolin-4(3H)-oneHMDB
6H-Purin-6-one, 1,7-dihydro-1-methyl- (9ci)HMDB
Hypoxanthine, 1-methyl- (8ci)HMDB
Chemical FormulaC6H6N4O
Average Mass150.1380 Da
Monoisotopic Mass150.05416 Da
IUPAC Name1-methyl-6,7-dihydro-1H-purin-6-one
Traditional Name1-methyl-7H-purin-6-one
CAS Registry NumberNot Available
SMILES
CN1C=NC2=C(NC=N2)C1=O
InChI Identifier
InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)
InChI KeyKIQMCGMHGVXDFW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassImidazopyrimidines  
Sub ClassPurines and purine derivatives  
Direct ParentHypoxanthines  
Alternative Parents
Substituents
  • 6-oxopurine
    • 

  • Hypoxanthine
    • 

  • Pyrimidone
    • 

  • Pyrimidine
    • 

  • Azole
    • 

  • Imidazole
    • 

  • Vinylogous amide
    • 

  • Heteroaromatic compound
    • 

  • Lactam
    • 

  • Azacycle
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.69ALOGPS
logP-0.66ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.52ChemAxon
pKa (Strongest Basic)-0.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area61.35 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.94 m³·mol⁻¹ChemAxon
Polarizability13.9 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013141  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029310  
KNApSAcK IDNot Available
Chemspider ID63930  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70765  
PDB IDNot Available
ChEBI ID73959  
Good Scents IDNot Available
References
General ReferencesNot Available