BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

2-Amino-6-chloropurine

2-Amino-6-chloropurine bmse000984 - Data

2-Amino-6-chloropurine synonyms

2-Amino-6-chloropurine; 2-Amino-6-chlorpurine; 6-Chloro-2-aminopurine; 6-Chloroguanine; Purine, 2-amino-6-chloro-; 1H-Purin-2-amine, 6-chloro-

Wikipedia:

Graphical representations:

2-Amino-6-chloropurine image

View large 3D structure

Molecular Formula: C5 H4 N5 Cl

Natural Isotopic Abundance Mass: 169.57176

Mono-Isotopic Molecular Masses:

  • C12N14: 169.0155228644
  • C13N14: 174.0322970534
  • C12N15: 174.0006973304
  • C13N15: 179.0174715194

InChI String: InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)

canonical and isomeric SMILES: C1=NC2=C(N1)C(=NC(=N2)N)Cl

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
6-chloro-7H-purin-2-amine

PUBCHEM iupac TRADITIONAL NAME
(6-chloro-7H-purin-2-yl)amine

PUBCHEM iupac SYSTEMATIC NAME
6-chloranyl-7H-purin-2-amine

PubChem Substance (SID):   144080985   24861051   58510722
PubChem Compound (CID):   5360349
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 10310-21-1   MMCD cq_17447   Beilstein Registry Number 9626   EC Number 233-686-7   MDL number MFCD00075252   Sigma-Aldrich 342300_ALDRICH   ZINC ZINC12958304   NIST 201980045

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773