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Penciclovir-d4 , CAS No.1020719-72-5
Basic Description
Synonyms
2-Amino-9-[4-hydroxy-3-(hydroxymethyl)(1,1,2,2-~2~H_4_)butyl]-3,9-dihydro-6H-purin-6-one | AKOS030243155 | CS-0202670 | J-000612 | DTXSID70849640 | 1020719-72-5 | MS-23626 | HY-17424S | Penciclovir-d4 | 2-amino-9-[1,1,2,2-tetradeuterio-4-hydroxy-3-(hydrox
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
A deuterated version of Penciclovir, an antiviral.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Imidazopyrimidines
Subclass
Purines and purine derivatives
Intermediate Tree Nodes
Purinones
Direct Parent
Hypoxanthines
Alternative Parents
6-oxopurines Pyrimidones Aminopyrimidines and derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Primary alcohols Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
6-oxopurine - Hypoxanthine - Aminopyrimidine - Pyrimidone - Pyrimidine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Azacycle - Organooxygen compound - Organonitrogen compound - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Alcohol - Primary alcohol - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
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
IUPAC Name
2-amino-9-[1,1,2,2-tetradeuterio-4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one
INCHI
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/i1D2,2D2
InChIKey
JNTOCHDNEULJHD-LNLMKGTHSA-N
Smiles
C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N
Isomeric SMILES
[2H]C([2H])(C(CO)CO)C([2H])([2H])N1C=NC2=C1N=C(NC2=O)N
Molecular Weight
257.28
Reaxy-Rn
4501039
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4501039&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in DMF, DMSO and Hot Water
Melt Point(°C)
278-281°C (lit.)
Molecular Weight
257.279 g/mol
XLogP3
-1.900
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
257.143 Da
Monoisotopic Mass
257.143 Da
Topological Polar Surface Area
126.000 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
344.000
Isotope Atom Count
4
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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