Eprociclovir - ≥97% , CAS No.145512-85-2

CAS: 145512-85-2 Cat. No.: E1295215 PubChem CID: 135409435

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

Canonical Smiles

C1C(C1(CN2C=NC3=C2N=C(NC3=O)N)CO)CO

IUPAC Name

2-amino-9-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one

InChIKey

JLYSZBQNRJVPEP-KGFZYKRKSA-N

INCHI

1S/C11H15N5O3/c12-10-14-8-7(9(19)15-10)13-5-16(8)3-11(4-18)1-6(11)2-17/h5-6,17-18H,1-4H2,(H3,12,14,15,19)/t6-,11-/m0/s1

Isomeric SMILES

C1[C@H]([C@@]1(CN2C=NC3=C2N=C(NC3=O)N)CO)CO

Alternate CAS

145512-85-2

PubChem CID

135409435

MeSH Entry Terms

9-((cis-1,2-bis(hydroxymethyl)cycloprop-1-yl)methyl)guanine;A-5021;bhcm-guanine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class Nucleoside and nucleotide analogues
      • Subclass Cyclopropyl nucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: Nucleoside and nucleotide analogues
• Subclass: Cyclopropyl nucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclopropyl purine nucleosides
• Alternative Parents: Hypoxanthines 6-oxopurines Pyrimidones Aminopyrimidines and derivatives N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cyclopropyl purine nucleoside - 6-oxopurine - Hypoxanthine - Purinone - Imidazopyrimidine - Purine - Aminopyrimidine - Pyrimidone - N-substituted imidazole - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Azacycle - Organoheterocyclic compound - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organopnictogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclopropyl purine nucleosides. These are nucleoside analogues with a structure that consists of a cyclopropane that is substituted a the 1-position with a hydroxyl group and at the 2- position with either a purine base.
• 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: 265.270 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 265.117 Da
• Monoisotopic Mass: 265.117 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 429.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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