ABACAVIR SULFATE


Trade Names	ABACAVIR SULFATE ZIAGEN
Synonyms	1592U89 1592U89 SULFATE Abacavir (as sulfate) Abacavir hemisulfate Abacavir sulfate Abacavir sulfate racemic Abacavir sulphate Abacaviri sulfas Abamune DRG-0257 NSC-760063 Ziagen
Status
Molecule Category	Salt-form
UNII	1PPL256S5A
EPA CompTox	DTXSID40894147
Parent Compound:	ABACAVIR


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

Structure


InChI Key	WMHSRBZIJNQHKT-FFKFEZPRSA-N
Smiles	Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O
InChI	InChI=1S/2C14H18N6O.H2O4S/c215-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h21,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H38N12O6S
Molecular Weight	670.76
AlogP	1.09
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	101.88
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Bioactivity

Mechanism of Action	Action	Reference
Human immunodeficiency virus type 1 reverse transcriptase inhibitor	INHIBITOR	DailyMed

Cross References

Resources	Reference
ChEBI	2361
ChEMBL	CHEMBL4303288
FDA SRS	1PPL256S5A
Guide to Pharmacology	4825
KEGG	C07210
PDB	AZZ
PubChem	441384
SureChEMBL	SCHEMBL40817
ZINC	ZINC03779042

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).