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Entecavir-13C2,15N

CAT: 0572-TRC-E558902-0.5MGSize: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E558902-0.5MGSize:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1329796-53-3
Synonyms
2-Amino-9-[4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one-13C2,15N; Baraclude-13C2,15N; BMS 200475-13C2,15N; SQ 34676-13C2,15N;
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
O=[13C]1C([15N]=CN2[C@H]3C[C@H](O)[C@@H](CO)C3=C)=[13C]2N=C(N)N1
Molecular Formula
C1013C2H15N415NO3
Molecular Weight
280.26
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Entecavir-13C2,15N
CAS Number1329796-53-3
PubChem CID163285353
IUPAC Name2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
Molecular FormulaC12H15N5O3
Molecular Weight280.26
XLogP-1.3
Topological Polar Surface Area126
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity480
SMILES
C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=[15N]C3=[13C]2N=C(N[13C]3=O)N
InChI
InChI=1S/C12H15N5O3/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)/t6-,7-,8-/m0/s1/i10+1,11+1,14+1
InChIKey
QDGZDCVAUDNJFG-MTGFINLASA-N
Chemical Structure
2D Structure
2D structure of Entecavir-13C2,15N
CAS: 1329796-53-3
CID: 163285353
Formula: C12H15N5O3
MW: 280.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight280.26
XLogP3-1.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass280.12123392
Monoisotopic Mass280.12123392
Topological Polar Surface Area126 Ų
Heavy Atom Count20
Formal Charge0
Complexity480
Isotope Atom Count3
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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