BMRB

Biological Magnetic Resonance Data Bank


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

Tetrahydrobiopterin

Graphical representations:

tetrahydrobiopterin image

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.