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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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2'-Deoxycytidine
2'-Deoxycytidine synonyms
Cytosine deoxyribonucleoside; Cytidine, 2'-deoxy-, monohydrochloride (8CI 9CI); Cytidine, 2'-deoxy-; Cytosine deoxy nucleoside hydrochloride; Cytosine deoxyriboside
Molecular Formula: C9 H13 N3 O4
Natural Isotopic Abundance Mass: 227.21722
Mono-Isotopic Molecular Masses:
- C12N14: 227.0906059213
- C13N14: 236.1207994615
- C12N15: 230.0817106009
- C13N15: 239.1119041411
InChI String: InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1
canonical and isomeric SMILES: C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PUBCHEM iupac TRADITIONAL NAME
4-amino-1-(4-hydroxy-5-methylol-tetrahydrofuran-2-yl)pyrimidin-2-one
PUBCHEM iupac OPENEYE NAME
4-amino-1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
PUBCHEM iupac CAS NAME
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-2-pyrimidinone
PubChem Compound (CID): 637
KEGG: Compound ID n/a
CAS Registry IDs: 3992-42-5
PDB Chemical Component DCZ LDC
Miscellaneous Databases and IDs: ChemSpider 11573333 NIST 1482023169 DTP/NCI 83251 Sigma-Aldrich D3897_SIGMA ChemDB 5074555
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