BMRB

Biological Magnetic Resonance Data Bank


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

Graphical representations:

tetrahydrobiopterin image

View large 3D structure

Molecular Formula: C9 H15 N5 O3

Natural Isotopic Abundance Mass: 241.2471

Mono-Isotopic Molecular Masses:

  • C12N14: 241.1174893738
  • C13N14: 250.147682914
  • C12N15: 246.1026638398
  • C13N15: 255.13285738

InChI String: InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1

canonical SMILES: CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O

isomeric SMILES: C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one

PUBCHEM iupac SYSTEMATIC NAME
(6R)-2-azanyl-6-[(1R,2S)-1,2-bis(oxidanyl)propyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one

PubChem Substance (SID):   144080912   93581510   58712668
PubChem Compound (CID):   44257
KEGG: Compound ID   D08505
CAS Registry IDs:   27070-47-9   17528-72-2   62989-33-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 69056-38-8   MMCD cq_10789   MDL number MFCD00891665   ChEBI CHEBI:59560   EPA DSSTox 47648   ZINC ZINC13585233   ChemIDplus 027070479   ChEMBL CHEMBL1201774   SMID THB

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