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3-Methyl-7-propylxanthine - ≥96.0%, high purity , CAS No.55242-64-3
Basic Description
Synonyms
3-methyl-7-propyl-purine-2,6-dione | 3-methyl-7-propylpurine-2,6-dione | Z839027068 | DTXSID50391374 | HMS1393L01 | SCHEMBL1495090 | MFCD02089337 | MHNVSFOURBQRPK-UHFFFAOYSA- | AKOS002138709 | InChI=1/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5
Specifications & Purity
≥96%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Imidazopyrimidines
Subclass
Purines and purine derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Xanthines
Alternative Parents
6-oxopurines Alkaloids and derivatives Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Xanthine - 6-oxopurine - Purinone - Alkaloid or derivatives - Pyrimidone - N-substituted imidazole - Pyrimidine - Vinylogous amide - Imidazole - Azole - Heteroaromatic compound - Urea - Lactam - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
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.
Names and Identifiers
Pubchem Sid
488194357
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488194357
IUPAC Name
3-methyl-7-propylpurine-2,6-dione
INCHI
InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)
InChIKey
MHNVSFOURBQRPK-UHFFFAOYSA-N
Smiles
CCCN1C=NC2=C1C(=O)NC(=O)N2C
Isomeric SMILES
CCCN1C=NC2=C1C(=O)NC(=O)N2C
Molecular Weight
208.22
Reaxy-Rn
5554891
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5554891&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
208.220 g/mol
XLogP3
0.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
208.096 Da
Monoisotopic Mass
208.096 Da
Topological Polar Surface Area
67.200 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
294.000
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
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L2201069