Sofosbuvir impurity J , CAS No.1334513-10-8

CAS: 1334513-10-8 Cat. No.: S650421 Molecular Weight: 528.47 PubChem CID: 56649065

Synonyms

DTXSID601114757 | Sofosbuvir impurity J | 1334513-10-8 | SCHEMBL20390630 | HY-I0975 | propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Sofosbuvir impurity J, an diastereoisomer of Sofosbuvir, is the impurity of Sofosbuvir. Sofosbuvir (PSI-7977) is an inhibitor of HCV RNA replication, demonstrates potent anti-hepatitis C virus activity.

Form:Solid

IC50& Target:HCV

Specifications

Synonyms

DTXSID601114757 | Sofosbuvir impurity J | 1334513-10-8 | SCHEMBL20390630 | HY-I0975 | propan-2-yl (2S)-2-[[[(2R, 3R, 4R, 5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

Biochemical and Physiological Mechanisms

Sofosbuvir impurity J, an diastereoisomer of Sofosbuvir, is the impurity of Sofosbuvir. Sofosbuvir (PSI-7977) is an inhibitor of HCV RNA replication, demonstrates potent anti-hepatitis C virus activity.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=NC2=O)N)(C)F)O)OC3=CC=CC=C3
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• InChIKey: JMTNHBQFZOWQKE-IQWMDFIBSA-N
• INCHI: 1S/C22H30FN4O8P/c1-13(2)33-19(29)14(3)26-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)27-11-10-17(24)25-21(27)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,26,31)(H2,24,25,30)/t14-,16+,18+,20+,22+,36-/m0/s1
• Isomeric SMILES: C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=NC2=O)N)(C)F)O)OC3=CC=CC=C3
• Alternate CAS: 1334513-10-8
• PubChem CID: 56649065
• Molecular Weight: 528.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Pyrimidine nucleosides
      • Subclass Pyrimidine 2'-deoxyribonucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Pyrimidine nucleosides
• Subclass: Pyrimidine 2'-deoxyribonucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidine 2'-deoxyribonucleosides
• Alternative Parents: Alpha amino acid esters Alanine and derivatives Phosphoric diester monoamides Phenoxy compounds Pyrimidones Aminopyrimidines and derivatives Organic phosphoramides Imidolactams Hydropyrimidines Oxolanes Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Fluorohydrins Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Alkyl fluorides Organofluorides Organic oxides Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Alpha-amino acid ester - Alanine or derivatives - Alpha-amino acid or derivatives - Phenoxy compound - Phosphoric diester monoamide - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Organic phosphoric acid derivative - Phosphoric acid ester - Monocyclic benzene moiety - Imidolactam - Organic phosphoric acid amide - Benzenoid - Pyrimidine - Heteroaromatic compound - Oxolane - Carboxylic acid ester - Fluorohydrin - Amino acid or derivatives - Halohydrin - Secondary alcohol - Azacycle - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

Huh-7 (12904 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

NS5B Hepatitis C virus NS5B RNA-dependent RNA polymerase (3026 Activities)

Discover Target: NS5B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 528.500 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 528.179 Da
• Monoisotopic Mass: 528.179 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 928.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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