Emtricitabine / rilpivirine /tenofovir disoproxil

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Also known as: Edurant / truvada, Emtricitabine / rilpivirine /tenofovir disoproxil, Emtricitabine mixture with rilpivirine hydrochloride and tenofovir disoproxil fumarate, 847446-10-0

Molecular Formula

C₅₃H₆₃ClFN₁₄O₁₇PS

Molecular Weight

1285.6 g/mol

InChI Key

NEZNLHNPLRCSOG-FNZDRVHOSA-N

1 2D Structure

Emtricitabine / rilpivirine /tenofovir disoproxil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydrochloride

2.1.2 InChI

InChI=1S/C22H18N6.C19H30N5O10P.C8H10FN3O3S.C4H4O4.ClH/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19;1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5;5-3(6)1-2-4(7)8;/h3-9,11-13H,1-2H3,(H2,25,26,27,28);7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1,5-6,13H,2-3H2,(H2,10,11,14);1-2H,(H,5,6)(H,7,8);1H/b4-3+;;;2-1+;/t;14-;5-,6+;;/m.10../s1

2.1.3 InChI Key

NEZNLHNPLRCSOG-FNZDRVHOSA-N

2.1.4 Canonical SMILES

CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C=CC#N.CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OCOC(=O)OC(C)C.C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F.C(=CC(=O)O)C(=O)O.Cl

2.1.5 Isomeric SMILES

CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N.C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F.C(=C/C(=O)O)\C(=O)O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Edurant / Truvada

2. Emtricitabine / Rilpivirine /tenofovir Disoproxil

3. Emtricitabine Mixture With Rilpivirine Hydrochloride And Tenofovir Disoproxil Fumarate

4. 847446-10-0

2.3 Create Date

2012-03-21

3 Chemical and Physical Properties

Molecular Formula	C₅₃H₆₃ClFN₁₄O₁₇PS
Molecular Weight	1285.6 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	29
Rotatable Bond Count	26
Exact Mass	1284.3626506 g/mol
Monoisotopic Mass	1284.3626506 g/mol
Topological Polar Surface Area	471 Å²
Heavy Atom Count	88
Formal Charge	0
Complexity	1800
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5

4 Drug and Medication Information

4.1 Drug Information

1 of 2
Drug Name	Complera
PubMed Health	Emtricitabine/Rilpivirine/Tenofovir (By mouth)
Drug Classes	Antiretroviral Agent
Drug Label	COMPLERA is a fixed-dose combination tablet containing emtricitabine, rilpivirine hydrochloride, and tenofovir DF. EMTRIVA is the brand name for emtricitabine, a synthetic nucleoside analog of cytidine. EDURANT is the brand name for rilpivirine, a no...
Active Ingredient	tenofovir disoproxil fumarate; rilpivirine hydrochloride; Emtricitabine
Dosage Form	Tablet
Route	Oral
Strength	300mg; 200mg; eq 25mg base
Market Status	Prescription
Company	Gilead Sciences

2 of 2
Drug Name	Complera
PubMed Health	Emtricitabine/Rilpivirine/Tenofovir (By mouth)
Drug Classes	Antiretroviral Agent
Drug Label	COMPLERA is a fixed-dose combination tablet containing emtricitabine, rilpivirine hydrochloride, and tenofovir DF. EMTRIVA is the brand name for emtricitabine, a synthetic nucleoside analog of cytidine. EDURANT is the brand name for rilpivirine, a no...
Active Ingredient	tenofovir disoproxil fumarate; rilpivirine hydrochloride; Emtricitabine
Dosage Form	Tablet
Route	Oral
Strength	300mg; 200mg; eq 25mg base
Market Status	Prescription
Company	Gilead Sciences