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Entecavir hydrate(CAS No. 209216-23-9)

Entecavir hydrate C12H15N5O3.H2O (cas 209216-23-9) Molecular Structure

209216-23-9 Structure

Identification and Related Records

【Name】
Entecavir hydrate
【Iupac name】
2-amino-9-[(1S,3R,
4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one
hydrate
【CAS Registry number】
209216-23-9
【Synonyms】
Baraclude
6H-Purin-6-one, 2-amino-1,9-dihydro-9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-, monohydrate
Intermediates of drug, pesticide and dye
Enticavir
Entecavir hydrate / 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one monohydrate
Entecavir monohydrate
Entecavir API in stock
Entecavir(monohydrate)--Fine Product
【Molecular Formula】
C12H15N5O3.H2O (Products with the same molecular formula)
【Molecular Weight】
295.3
【Inchi】
InChI=1/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7+,8-;/m0./s1
【Canonical SMILES】
C=C1C(CC(C1CO)O)N2C=NC3=C2NC(=NC3=O)N.O
【Isomers smiles】
C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2NC(=NC3=O)N.O
【MOL File】
209216-23-9.mol

Chemical and Physical Properties

【Appearance】
White crystalline powder
【Density】
1.81
【Boiling Point】
661.4 °C at 760 mmHg
【Vapour】
2.15E-18mmHg at 25°C
【Flash Point】
353.8 °C
【Computed Properties】
Molecular Weight:295.29448 [g/mol]
Molecular Formula:C12H17N5O4
H-Bond Donor:5
H-Bond Acceptor:4
Rotatable Bond Count:2
Tautomer Count:9
Exact Mass:295.128054
MonoIsotopic Mass:295.128054
Topological Polar Surface Area:127
Heavy Atom Count:21
Formal Charge:0
Complexity:480
Isotope Atom Count:0
Defined Atom Stereocenter Count:3
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:2

Safety and Handling

【Safety】

?Entecavir hydrate (CAS NO.209216-23-9) ?may cause lactic acidosis and severe hepatomegaly with steatosis (including fatal cases) when used alone or in combination with antiretrovirals. Severe acute hepatitis B exacerbations have occurred in patients who discontinued anti-hepatitis B therapy, including entecavir. Monitor hepatic function for at least several months after discontinuation. If appropriate, initiate anti-hepatitis B therapy.

【Specification】

? Entecavir hydrate , with CAS number of 209216-23-9, can be called entecavir hydrate ; Entecavir monohydrate ; 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one monohydrate ; Entecavir hydrate / 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one monohydrate .?Entecavir hydrate (CAS NO.209216-23-9) ?is an oral antiviral drug used in the treatment of hepatitis B infection.

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