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Sofosbuvir / Velpatasvir

Synopsis, Chemistry

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1 APIs

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Also known as: Sofosbuvir & velpatasvir, Sofosbuvir + velpatasvir, Epclusa tablet, Sofosbuvir / velpatasvir, Velpatasvir / sofosbuvir, Sofosbuvir and velpatasvir

Molecular Formula

C₇₁H₈₃FN₁₁O₁₇P

Molecular Weight

1412.5 g/mol

InChI Key

HCOFYZXVHCYVAU-OTBOHSEESA-N

1 2D Structure

Sofosbuvir / Velpatasvir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2.1.2 InChI

InChI=1S/C49H54N8O8.C22H29FN3O9P/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29;1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61);5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t27-,28-,38-,39-,41-,42+;14-,16+,18+,20+,22+,36+/m00/s1

2.1.3 InChI Key

HCOFYZXVHCYVAU-OTBOHSEESA-N

2.1.4 Canonical SMILES

CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CC(CN8C(=O)C(C9=CC=CC=C9)NC(=O)OC)COC.CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3

2.1.5 Isomeric SMILES

C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@@H](CN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)OC)COC.C[C@@H](C(=O)OC(C)C)N[P@@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Sofosbuvir Velpatasvir Drug Combination

2. Sofosbuvir, Velpatasvir Drug Combination

3. Sofosbuvir-velpatasvir Drug Combination

2.2.2 Depositor-Supplied Synonyms

1. Sofosbuvir & Velpatasvir

2. Sofosbuvir + Velpatasvir

3. Epclusa Tablet

4. Sofosbuvir / Velpatasvir

5. Velpatasvir / Sofosbuvir

6. Sofosbuvir And Velpatasvir

7. Sof / Vlp

8. Sofosbuvir Mixture With Velpatasvir

9. S900007160

2.3 Create Date

2015-09-26

3 Chemical and Physical Properties

Molecular Formula	C₇₁H₈₃FN₁₁O₁₇P
Molecular Weight	1412.5 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	24
Exact Mass	1411.56900538 g/mol
Monoisotopic Mass	1411.56900538 g/mol
Topological Polar Surface Area	346 Å²
Heavy Atom Count	101
Formal Charge	0
Complexity	2600
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Drug Indication

Epclusa is indicated for the treatment of chronic hepatitis C virus (HCV) infection in patients 3 years of age and older (see sections 4. 2, 4. 4 and 5. 1).

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Antiviral Agents

Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)

5.2 ATC Code

J05A

J - Antiinfectives for systemic use

J05 - Antivirals for systemic use

J05A - Direct acting antivirals

J05AP - Antivirals for treatment of hcv infections

J05AP55 - Sofosbuvir and velpatasvir