NP-MRD: Showing NP-Card for 6-amino-5-(N-methylformylamino)-1-Methyluracil (NP0334466)

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Record Information

Version

2.0

Created at

2024-09-09 23:48:20 UTC

Updated at

2024-09-09 23:48:20 UTC

NP-MRD ID

NP0334466

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-amino-5-(N-methylformylamino)-1-Methyluracil

Description

NULL

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310161900572D          

 14 14  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  4  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334466

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)N=C(O)C(N=C(C)O)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)11(2)7(14)10-6(4)13/h8H2,1-2H3,(H,9,12)(H,10,13,14)

> <INCHI_KEY>
XWCBQDPCEYHYRB-UHFFFAOYSA-N

> <FORMULA>
C7H10N4O3

> <MOLECULAR_WEIGHT>
198.1793

> <EXACT_MASS>
198.075290206

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.388541048652918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(6-amino-4-hydroxy-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)ethanimidic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-1.0108680026666668

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.673151993609655

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.481319809417631

> <JCHEM_PKA_STRONGEST_BASIC>
1.779365192821414

> <JCHEM_POLAR_SURFACE_AREA>
111.50999999999999

> <JCHEM_REFRACTIVITY>
57.7141

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-amino-4-hydroxy-1-methyl-2-oxopyrimidin-5-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-OCT-19         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1    9   12                                                  
CONECT    4    5    6    9                                                  
CONECT    5    4    8   11                                                  
CONECT    6    4   10   13                                                  
CONECT    7   10   11   14                                                  
CONECT    8    5                                                            
CONECT    9    3    4                                                       
CONECT   10    6    7                                                       
CONECT   11    2    5    7                                                  
CONECT   12    3                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Value	Source
N-(6-Amino-4-hydroxy-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)ethanimidate	Generator

Chemical Formula

C₇H₁₀N₄O₃

Average Mass

198.1793 Da

Monoisotopic Mass

198.07529 Da

IUPAC Name

N-(6-amino-4-hydroxy-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)ethanimidic acid

Traditional Name

N-(6-amino-4-hydroxy-1-methyl-2-oxopyrimidin-5-yl)ethanimidic acid

CAS Registry Number

Not Available

SMILES

CN1C(=O)N=C(O)C(N=C(C)O)=C1N

InChI Identifier

InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)11(2)7(14)10-6(4)13/h8H2,1-2H3,(H,9,12)(H,10,13,14)

InChI Key

XWCBQDPCEYHYRB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-acetylarylamines

Alternative Parents

Substituents

N-acetylarylamine
Aminopyrimidine
Pyrimidone
Hydropyrimidine
Pyrimidine
Heteroaromatic compound
Acetamide
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Lactam
Urea
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Carbonyl group
Organooxygen compound
Primary amine
Organopnictogen compound
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	-0.8	ALOGPS
logP	-1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	5.48	ChemAxon
pKa (Strongest Basic)	1.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.51 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.71 m³·mol⁻¹	ChemAxon
Polarizability	18.39 Å³	ChemAxon
Number of Rings	1	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

HMDB0059771

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB093665

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

9920643

PDB ID

Not Available

ChEBI ID

89861

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6-amino-5-(N-methylformylamino)-1-Methyluracil (NP0334466)

MOL for NP0334466 (6-amino-5-(N-methylformylamino)-1-Methyluracil)

3D MOL for NP0334466 (6-amino-5-(N-methylformylamino)-1-Methyluracil)

3D SDF for NP0334466 (6-amino-5-(N-methylformylamino)-1-Methyluracil)

3D-SDF for NP0334466 (6-amino-5-(N-methylformylamino)-1-Methyluracil)

PDB for NP0334466 (6-amino-5-(N-methylformylamino)-1-Methyluracil)

3D PDB for NP0334466 (6-amino-5-(N-methylformylamino)-1-Methyluracil)

SMILES for NP0334466 (6-amino-5-(N-methylformylamino)-1-Methyluracil)

INCHI for NP0334466 (6-amino-5-(N-methylformylamino)-1-Methyluracil)

Structure for NP0334466 (6-amino-5-(N-methylformylamino)-1-Methyluracil)

3D Structure for NP0334466 (6-amino-5-(N-methylformylamino)-1-Methyluracil)