5-acetyl-amino-6-amino-3-methyluracil
Showing entry for 5-acetyl-amino-6-amino-3-methyluracil
Identification
- PhytoHub ID
- PHUB002404
- Name
- 5-acetyl-amino-6-amino-3-methyluracil
- Systematic Name
- N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
- Synonyms
- N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
- CAS Number
- 19893-78-8
- Average Mass
- 198.182
- Monoisotopic Mass
- 198.075290198
- Chemical Formula
- C7H10N4O3
- IUPAC Name
- N-(6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
- InChI Key
- POQOTWQIYYNXAT-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14)
- SMILES
CN1C(=O)NC(N)=C(NC(C)=O)C1=O
- Structure
Structure for 5-acetyl-amino-6-amino-3-methyluracil
Calculated Properties
- Solubility (ALOGPS)
- 2.50e+00 g/l
- LogS (ALOGPS)
- -1.90
- LogP (ALOGPS)
- -1.05
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 104.53
- Refractivity
- 56.8707
- Polarizability
- 18.38196697479787
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.511594458108112
- pKa (strongest acidic)
- 9.756465524292572
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 88299
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Alkaloid metabolites
- Sub-class
- Purines and pyrimidines (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caffeine | N-containing compounds | Alkaloids | Purines and pyrimidines | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organonitrogen compounds
- Super-class
- Organic nitrogen compounds
- Sub-class
- N-arylamides
- Direct Parent Name
- N-acetylarylamines
- Alternative Parent Names
- ["Acetamides", "Amino acids and derivatives", "Aminopyrimidines and derivatives", "Azacyclic compounds", "Carbonyl compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydropyrimidines", "Lactams", "Organic oxides", "Organopnictogen compounds", "Primary amines", "Pyrimidones", "Secondary carboxylic acid amides", "Ureas", "Vinylogous amides"]
- External Descriptor Annotations
- ["aromatic amide"]
- Substituent Names
- ["Acetamide", "Amine", "Amino acid or derivatives", "Aminopyrimidine", "Aromatic heteromonocyclic compound", "Azacycle", "Carbonyl group", "Carboxamide group", "Carboxylic acid derivative", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydropyrimidine", "Lactam", "N-acetylarylamine", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Organopnictogen compound", "Primary amine", "Pyrimidine", "Pyrimidone", "Secondary carboxylic acid amide", "Urea", "Vinylogous amide"]
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found