3-Benzyl-1H-purine-2,6(3H,7H)-dione

Base Information

• Chemical Name: 3-Benzyl-1H-purine-2,6(3H,7H)-dione
• CAS No.: 19844-93-0
• Molecular Formula: C12H10N4O2
• Molecular Weight: 242.237
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90365877
• Nikkaji Number: J481.012K
• Wikidata: Q82150885
• ChEMBL ID: CHEMBL33826
• Mol file: 19844-93-0.mol

Synonyms:19844-93-0;3-Benzyl-1H-purine-2,6(3H,7H)-dione;3-benzyl-7H-purine-2,6-dione;3-benzyl-3,7-dihydro-1H-purine-2,6-dione;CHEMBL33826;1H-Purine-2,6-dione, 3,7-dihydro-3-(phenylmethyl)-;3-benzylxanthine;ChemDiv3_014108;SCHEMBL9032111;DTXSID90365877;HMS1513B06;BDBM50005801;STK594792;AKOS005516446;AKOS016006973;CCG-121903;IDI1_029906;3-Benzyl-2-hydroxy-9H-purin-6(3H)-one;3-Benzyl-2-hydroxy-1,9-dihydro-purin-6-one;3-benzyl-6-hydroxy-3,7-dihydro-2H-purin-2-one;A854723;AB-323/13887469;SR-01000301374;3,7-Dihydro-3-(phenylmethyl)-1H-purine-2,6-dione;3-benzyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;SR-01000301374-1;F2644-0507

Chemical Property of 3-Benzyl-1H-purine-2,6(3H,7H)-dione

Chemical Property:

• Melting Point: >300℃
• PSA: 83.80000
• LogP: 0.87350
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 242.08037557
• Heavy Atom Count: 18
• Complexity: 354

Purity/Quality:

97% ^*data from raw suppliers

3-Benzyl-1H-purine-2,6(3H,7H)-dione 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C3=C(C(=O)NC2=O)NC=N3

Technology Process of 3-Benzyl-1H-purine-2,6(3H,7H)-dione

There total 13 articles about 3-Benzyl-1H-purine-2,6(3H,7H)-dione 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: 90.0%

formic acid (64-18-6) + 5,6-diamino-1-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione (172751-17-6) → 3-Benzylxanthine (19844-93-0)

Guidance literature:

formic acid; 5,6-diamino-1-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione; for 1h; Reflux; Inert atmosphere;

With sodium hydroxide; In ethanol; water; for 1h; Inert atmosphere; Reflux;

DOI:10.1021/jm9009444

Reference yield: 84.0%

3,9-dihydro-2-(methylthio)-3-(phenylmethyl)-6H-purin-6-one (28741-77-7) → 3,9-dihydro-3-(phenylmethyl)-1H-purine-2,6-dione (19844-93-0)

Guidance literature:

With dihydrogen peroxide; In acetic acid; at 60 - 62 ℃; for 0.333333h;

DOI:10.1021/jm00086a014

Reference yield: 45.0%

5,6-diamino-1-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione (172751-17-6) + formamide (77287-34-4,77287-35-5,60100-09-6) → 3,9-dihydro-3-(phenylmethyl)-1H-purine-2,6-dione (19844-93-0)

Guidance literature:

In ethanol; for 6h; Heating;

upstream raw materials:

5,6-diamino-1-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione

orthoformic acid triethyl ester

1-benzyl-6-aminouracil

6-amino-5-nitroso-1-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione

Downstream raw materials:

3-Benzyl-7-<(2,2-dimethyl)propyl>xanthine

3-benzyl-6-thioxo-1,3,6,7⁽⁹⁾-tetrahydro-purin-2-one

1,7-Dimethyl-3-benzylxanthine

8-bromo-3,7-dihydro-3-(phenylmethyl)-1H-purine-2,6-dione