5-acetylamino-6-formylamino-3-methyluracil
Showing entry for 5-acetylamino-6-formylamino-3-methyluracil
Identification
- PhytoHub ID
- PHUB002405
- Name
- 5-acetylamino-6-formylamino-3-methyluracil
- Systematic Name
- N-(6-formamido-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
- Synonyms
- 5-acetamido-6-formamido-3-methyluracil
- AFMU
- N-(6-formamido-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
- CAS Number
- 85438-96-6
- Average Mass
- 226.192
- Monoisotopic Mass
- 226.070204818
- Chemical Formula
- C8H10N4O4
- IUPAC Name
- N-(6-formamido-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
- InChI Key
- RDZNZFGKEVDNPK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)
- SMILES
CN1C(=O)NC(NC=O)=C(NC(C)=O)C1=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.34e-01 g/l
- LogS (ALOGPS)
- -2.63
- LogP (ALOGPS)
- -0.74
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 2
- Polar Surface Area
- 107.60999999999999
- Refractivity
- 61.824000000000005
- Polarizability
- 20.46849803981673
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.747201881980313
- pKa (strongest acidic)
- 9.024399309758753
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 108214
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 |
Cocoa purines | N-containing compounds | Alkaloids | Purines and pyrimidines | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Diazines
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Pyrimidines and pyrimidine derivatives
- Direct Parent Name
- Hydroxypyrimidines
- Alternative Parent Names
- ["Azacyclic compounds", "Carboximidic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydropyrimidines", "Lactams", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Pyrimidones"]
- External Descriptor Annotations
- ["formamidopyrimidine"]
- Substituent Names
- ["Aromatic heteromonocyclic compound", "Azacycle", "Carboximidic acid", "Carboximidic acid derivative", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydropyrimidine", "Hydroxypyrimidine", "Lactam", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Propargyl-type 1,3-dipolar organic compound", "Pyrimidone"]
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