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Chemistry

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Also known as:
Molecular Formula
C22H21F3N3NaO4
Molecular Weight
471.4  g/mol
InChI Key
CAWMTJUDXBKVQT-VPKPAGRJSA-M

Bictegravir Sodium
1 2D Structure

Bictegravir Sodium

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
sodium;(1S,11R,13R)-3,6-dioxo-7-[1-[(2,4,6-trifluorophenyl)methylamino]ethyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-dien-5-olate
2.1.2 InChI
InChI=1S/C22H22F3N3O4.Na/c1-10(26-7-14-16(24)4-11(23)5-17(14)25)15-8-27-9-18-28(12-2-3-13(6-12)32-18)22(31)19(27)21(30)20(15)29;/h4-5,8,10,12-13,18,26,30H,2-3,6-7,9H2,1H3;/q;+1/p-1/t10?,12-,13+,18+;/m0./s1
2.1.3 InChI Key
CAWMTJUDXBKVQT-VPKPAGRJSA-M
2.1.4 Canonical SMILES
CC(C1=CN2CC3N(C4CCC(C4)O3)C(=O)C2=C(C1=O)[O-])NCC5=C(C=C(C=C5F)F)F.[Na+]
2.1.5 Isomeric SMILES
CC(C1=CN2C[C@@H]3N([C@H]4CC[C@H](C4)O3)C(=O)C2=C(C1=O)[O-])NCC5=C(C=C(C=C5F)F)F.[Na+]
2.2 Create Date
2016-10-26
3 Chemical and Physical Properties
Molecular Weight 471.4 g/mol
Molecular Formula C22H21F3N3NaO4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass471.13818493 g/mol
Monoisotopic Mass471.13818493 g/mol
Topological Polar Surface Area84.9 A^2
Heavy Atom Count33
Formal Charge0
Complexity875
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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DOSAGE - TABLET;ORAL - EQ 30MG BASE;120MG;EQ ...DOSAGE - TABLET;ORAL - EQ 30MG BASE;120MG;EQ 15MG BASE

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DOSAGE - TABLET;ORAL - EQ 50MG BASE;200MG;EQ ...DOSAGE - TABLET;ORAL - EQ 50MG BASE;200MG;EQ 25MG BASE

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