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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

Sofosbuvir / Velpatasvir
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 Weight 1412.5 g/mol
Molecular Formula C71H83FN11O17P
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count21
Rotatable Bond Count24
Exact Mass1411.56900538 g/mol
Monoisotopic Mass1411.56900538 g/mol
Topological Polar Surface Area346 Ų
Heavy Atom Count101
Formal Charge0
Complexity2600
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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


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