Valtorcitabine - ≥95% , CAS No.380886-95-3

CAS: 380886-95-3 Cat. No.: V1315916 Formula: C₁₄H₂₂N₄O₅ Molecular Weight: 326.35 PubChem CID: 9927346

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Product Properties

ALogP

-0.9

Names and Identifiers

Canonical Smiles

CC(C)C(C(=O)OC1CC(OC1CO)N2C=CC(=NC2=O)N)N

IUPAC Name

[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate

InChIKey

VFCYZPOEGWLYRM-QCZKYFFMSA-N

INCHI

1S/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/t8-,9+,11+,12+/m1/s1

Isomeric SMILES

CC(C)[C@@H](C(=O)O[C@@H]1C[C@H](O[C@H]1CO)N2C=CC(=NC2=O)N)N

Alternate CAS

380886-95-3

PubChem CID

9927346

Molecular Weight

326.35

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: Valine and derivatives Alpha amino acid esters Pyrimidones Aminopyrimidines and derivatives Fatty acid esters Hydropyrimidines Imidolactams Oxolanes Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Primary alcohols Carbonyl compounds Monoalkylamines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine 2'-deoxyribonucleoside - Alpha-amino acid ester - Valine or derivatives - Alpha-amino acid or derivatives - Aminopyrimidine - Fatty acid ester - Pyrimidone - Hydropyrimidine - Pyrimidine - Fatty acyl - Imidolactam - Heteroaromatic compound - Oxolane - Amino acid or derivatives - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Primary amine - Primary aliphatic amine - Alcohol - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Amine - Organic oxygen compound - Primary alcohol - 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

Chemical and Physical Properties

• Molecular Weight: 326.350 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 326.159 Da
• Monoisotopic Mass: 326.159 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 533.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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