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Chemistry

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Also known as:
Molecular Formula
C12H17N5O4
Molecular Weight
295.29  g/mol
InChI Key
YXPVEXCTPGULBZ-WQYNNSOESA-N

Entecavir Monohydrate
1 2D Structure

Entecavir Monohydrate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one;hydrate
2.1.2 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
2.1.3 InChI Key
YXPVEXCTPGULBZ-WQYNNSOESA-N
2.1.4 Canonical SMILES
C=C1C(CC(C1CO)O)N2C=NC3=C2NC(=NC3=O)N.O
2.1.5 Isomeric SMILES
C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2NC(=NC3=O)N.O
2.2 Create Date
2007-05-07
3 Chemical and Physical Properties
Molecular Weight 295.29 g/mol
Molecular Formula C12H17N5O4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass295.12805404 g/mol
Monoisotopic Mass295.12805404 g/mol
Topological Polar Surface Area127 A^2
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

API Reference Price

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11-Feb-2021
11-Oct-2024
KGS
overview
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Average Price (USD/KGS)

Number of Transactions

Total Quantity (KGS)

Total Value (USD)

Quantity (KGS) & Unit rate (USD/KGS) over time

API Imports and Exports

Importing Country Total Quantity
(KGS)
Average Price
(USD/KGS)
Number of Transactions

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