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Entecavir hydrate 50mg

CAT: 0628-A11216-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A11216-50Size:50 mg
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CAS Number
209216-23-9

Chemical Information

Entecavir Hydrate

Entecavir hydrate is the monohydrate form of entecavir. A synthetic analogue of 2'-deoxyguanosine, entecavir is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. It is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. Enteclavir is used for the treatment of chronic hepatitis B. It has a role as an antiviral drug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It contains an entecavir (anhydrous).

CAS Number209216-23-9
PubChem CID135526609
IUPAC Name2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
Molecular FormulaC12H17N5O4
Molecular Weight295.29
Topological Polar Surface Area127
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity480
SMILES
C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N.O
InChI
InChI=1S/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
InChIKey
YXPVEXCTPGULBZ-WQYNNSOESA-N
Chemical Structure
2D Structure
2D structure of Entecavir Hydrate
CAS: 209216-23-9
CID: 135526609
Formula: C12H17N5O4
MW: 295.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight295.29
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass295.12805404
Monoisotopic Mass295.12805404
Topological Polar Surface Area127 Ų
Heavy Atom Count21
Formal Charge0
Complexity480
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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