1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid

Base Information

• Chemical Name: 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid
• CAS No.: 98879-90-4
• Molecular Formula: C9H8N4O5
• Molecular Weight: 252.18400
• DSSTox Substance ID: DTXSID201034622
• Nikkaji Number: J2.398.544F
• ChEMBL ID: CHEMBL577757
• Mol file: 98879-90-4.mol

Synonyms:98879-90-4;1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carboxylic acid;7-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6-pteridinecarboxylic acid;Oprea1_792606;AB-323/25048464;CHEMBL577757;1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid;DTXSID201034622;CS-0300815;EN300-360946;1,3-Dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydro-6-pteridinecarboxylic acid;7-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropteridine-6-carboxylic acid

Chemical Property of 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid

Chemical Property:

• PSA: 127.05000
• LogP: -1.98130
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 252.04946937
• Heavy Atom Count: 18
• Complexity: 561

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N=C(C(=O)N2)C(=O)O

Technology Process of 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid

There total 8 articles about 1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 70.0%

cycl-isopropylidene malonate (2033-24-1) + 6-amino-1,3-dimethyl-5-nitroso-1H-pyrimidine-2,4-dione (6632-68-4) → 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carboxylic acid (98879-90-4)

Guidance literature:

With piperidine; sodium hydroxide; In water; for 21h; Heating;

DOI:10.1080/00397910600775622

Reference yield:

4,5-Diamino-1,3-dimethyluracil (5440-00-6) → 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carboxylic acid (98879-90-4)

Guidance literature:

Multi-step reaction with 3 steps

1: H₂O

2: bromine; acetic acid / und Erhitzen des Reaktionsprodukts mit H₂O

3: KMnO₄

With potassium permanganate; water; bromine; acetic acid;

Reference yield:

1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydro-pteridine-6-carboxylic acid ethyl ester (109879-38-1) → 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carboxylic acid (98879-90-4)

Guidance literature:

With sodium carbonate;

upstream raw materials:

2,4,7-trioxo-1,2,3,4,7,8-hexahydro-pteridine-6-carboxylic acid

dimethyl sulfate

1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydro-pteridine-6-carboxylic acid ethyl ester

acetonedicarboxylic acid

Downstream raw materials:

1,3-dimethyl-1H,8H-pteridine-2,4,7-trione

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