Uramil-N,N-diacetic Acid Monohydrate - ≥98%(T) , CAS No.13055-06-6

CAS: 13055-06-6 Cat. No.: U162906 Molecular Weight: 259.17 PubChem CID: 83088

GRADE & PURITY ≥98%(T)

Synonyms

2,2'-((2,4,6-Trioxohexahydropyrimidin-5-yl)azanediyl)diacetic acid | DTXSID1065340 | N-(Carboxymethyl)-N-(hexahydro-2,4,6-trioxo-5-pyrimidinyl)glycine | Uramildiacetic acid | 2-[(carboxymethyl)(2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid | 4-naphthal

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 2'-((2, 4, 6-Trioxohexahydropyrimidin-5-yl)azanediyl)diacetic acid | DTXSID1065340 | N-(Carboxymethyl)-N-(hexahydro-2, 4, 6-trioxo-5-pyrimidinyl)glycine | Uramildiacetic acid | 2-[(carboxymethyl)(2, 4, 6-trioxo-1, 3-diazinan-5-yl)amino]acetic acid | 4-naphthal

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504755649
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755649
• Canonical Smiles: C(C(=O)O)N(CC(=O)O)C1C(=O)NC(=O)NC1=O
• IUPAC Name: 2-[carboxymethyl-(2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid
• InChIKey: QDHGQJQZPJPKJK-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3O7/c12-3(13)1-11(2-4(14)15)5-6(16)9-8(18)10-7(5)17/h5H,1-2H2,(H,12,13)(H,14,15)(H2,9,10,16,17,18)
• Isomeric SMILES: C(C(=O)O)N(CC(=O)O)C1C(=O)NC(=O)NC1=O
• PubChem CID: 83088
• Molecular Weight: 259.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Barbituric acid derivatives N-acyl ureas Dicarboxylic acids and derivatives Diazinanes 1,3-dicarbonyl compounds Dicarboximides Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Barbiturate - N-acyl urea - Pyrimidone - Ureide - 1,3-diazinane - Dicarboxylic acid or derivatives - Pyrimidine - 1,3-dicarbonyl compound - Dicarboximide - Urea - Tertiary aliphatic amine - Tertiary amine - Amino acid - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Carboxylic acid - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 259.170 g/mol
• XLogP3: -4.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 259.044 Da
• Monoisotopic Mass: 259.044 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 396.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1