for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
A deuterated version of Penciclovir, an antiviral.
| Canonical Smiles | C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N |
|---|---|
| IUPAC Name | 2-amino-9-[1,1,2,2-tetradeuterio-4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one |
| InChIKey | JNTOCHDNEULJHD-LNLMKGTHSA-N |
| 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 |
| 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= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| 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 |
| 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 |
