(1S,2R,3S,5R)-2-[(Benzyloxy)methyl]-3-hydroxy-6-oxabicyclo[3.1.0]hexane

Category	Antiviral intermediates
CAS	117641-39-1
Description	(1S,2R,3S,5R)-2-[(Benzyloxy)methyl]-3-hydroxy-6-oxabicyclo[3.1.0]hexane (CAS# 117641-39-1) is an impurity of Entecavir (E558900), an oral antiviral drug used in the treatment of hepatitis B infection. A guanine analogue that inhhibits all three steps in the viral replication process.

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Synonyms	(1S,2R,3S,5R)-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexan-3-ol; (1S,2R,3S,5R)-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexan-3-ol
IUPAC Name	(1S,2R,3S,5R)-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexan-3-ol
Molecular Weight	220.26
Molecular Formula	C13H16O3
Canonical SMILES	C1C(C(C2C1O2)COCC3=CC=CC=C3)O
InChI	InChI=1S/C13H16O3/c14-11-6-12-13(16-12)10(11)8-15-7-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11+,12-,13+/m1/s1
InChIKey	LPHHAQDOQOLDFK-XQHKEYJVSA-N
Boiling Point	363.129 °C at 760 mmHg
Flash Point	173.4±22.3 °C
Purity	0.98
Density	1.222 g/cm³
Solubility	In vitro: 10 mM in DMSO
Appearance	Solid powder
Storage	Sealed in dry, 2-8 °C
Complexity	237
Exact Mass	220.109940
Index Of Refraction	1.579
PSA	41.99000
Vapor Pressure	0.0±0.9 mmHg at 25°C
XLogP3-AA	1.1