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3-Benzyl Entecavir

CAT: 0572-TRC-B230960-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B230960-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
701278-13-9
Hazard Statement
No Data Available
Smiles
NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](COCc4ccccc4)C3=C)c2N1
Molecular Formula
C19 H21 N5 O3
Molecular Weight
367.402
InChI
InChI=1S/C19H21N5O3/c1-11-13(9-27-8-12-5-3-2-4-6-12)15(25)7-14(11)24-10-21-16-17(24)22-19(20)23-18(16)26/h2-6,10,13-15,25H,1,7-9H2,(H3,20,22,23,26)/t13-,14-,15-/m0/s1
Additionnal Information
IUPAC name: 2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(phenylmethoxymethyl)cyclopentyl]-3H-purin-6-one
Shipping Conditions
Room Temperature

Chemical Information

3-Benzyl Entecavir
CAS Number701278-13-9
PubChem CID136007190
IUPAC Name2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(phenylmethoxymethyl)cyclopentyl]-1H-purin-6-one
Molecular FormulaC19H21N5O3
Molecular Weight367.4
XLogP0.2
Topological Polar Surface Area115
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity618
SMILES
C=C1[C@H](C[C@@H]([C@H]1COCC2=CC=CC=C2)O)N3C=NC4=C3N=C(NC4=O)N
InChI
InChI=1S/C19H21N5O3/c1-11-13(9-27-8-12-5-3-2-4-6-12)15(25)7-14(11)24-10-21-16-17(24)22-19(20)23-18(16)26/h2-6,10,13-15,25H,1,7-9H2,(H3,20,22,23,26)/t13-,14-,15-/m0/s1
InChIKey
LHPHZZBSRXNYEJ-KKUMJFAQSA-N
Chemical Structure
2D Structure
2D structure of 3-Benzyl Entecavir
CAS: 701278-13-9
CID: 136007190
Formula: C19H21N5O3
MW: 367.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight367.4
XLogP30.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass367.16443955
Monoisotopic Mass367.16443955
Topological Polar Surface Area115 Ų
Heavy Atom Count27
Formal Charge0
Complexity618
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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