SAPROPTERIN


Synonyms	6r-bh4 Dapropterin Daproterin R-thbp Sapropterin Tetrahydrobiopterin
Status
Molecule Category	Free-form
ATC	A16AX07
UNII	EGX657432I
EPA CompTox	DTXSID1041138


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	FNKQXYHWGSIFBK-RPDRRWSUSA-N
Smiles	C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1
InChI	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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H15N5O3
Molecular Weight	241.25
AlogP	-1.29
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	136.55
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	17.0

Related Entries

Cross References

Resources	Reference
ChEBI	59560
ChEMBL	CHEMBL1201774
DrugBank	DB00360
DrugCentral	2612
FDA SRS	EGX657432I
Human Metabolome Database	HMDB0059658
Guide to Pharmacology	5276
KEGG	C00272
PDB	H4B
PubChem	135398654
SureChEMBL	SCHEMBL258544
ZINC	ZINC000013585233

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).