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MedKoo Cat#: 413458 | Name: Danoprevir sodium

Description:

WARNING: This product is for research use only, not for human or veterinary use.

Danoprevir sodium is an NS3/4A protease inhibitor used in the treatment of Hepatitis C

Chemical Structure

Danoprevir sodium
Danoprevir sodium
CAS#916826-48-7 (Na)

Theoretical Analysis

MedKoo Cat#: 413458

Name: Danoprevir sodium

CAS#: 916826-48-7 (Na)

Chemical Formula: C35H45FN5NaO9S

Exact Mass: 753.2820

Molecular Weight: 753.82

Elemental Analysis: C, 55.77; H, 6.02; F, 2.52; N, 9.29; Na, 3.05; O, 19.10; S, 4.25

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
916826-48-7 (Na) 850876-88-9 (free base)
Synonym
Danoprevir sodium; R7227 sodium; R-7227 sodium; R 7227 sodium
IUPAC/Chemical Name
2H-Isoindole-2-carboxylic acid, 4-fluoro-1,3-dihydro-, (2R,6S,12Z,13aS,14aR,16aS)- 14a-(((cyclopropylsulfonyl)amino)carbonyl)-6-(((1,1-dimethylethoxy)carbonyl)amino)- 1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydro-5,16-dioxocyclopropa (e)pyrrolo(1,2-a)(1,4)diazacyclopentadecin-2-yl ester, sodium salt (1:1)
InChi Key
TYVHFPKFTVLTFO-UFTXSKGZSA-M
InChi Code
InChI=1S/C35H46FN5O9S.Na/c1-35(2,3)50-33(45)37-21-15-24-25(26(36)16-21)19-41(30(24)32(44)39-51(47,48)23-12-13-23)34(46)49-22-17-28-31(43)38-27-14-20(27)10-8-6-4-5-7-9-11-29(42)40(28)18-22;/h8,10,15-16,20,22-23,27-28,30H,4-7,9,11-14,17-19H2,1-3H3,(H3,37,38,39,43,44,45);/q;+1/p-1/b10-8-;/t20-,22-,27-,28+,30?;/m1./s1
SMILES Code
O=C(N1C(C(NS(=O)(C2CC2)=O)=O)C3=C(C(F)=CC([N-]C(OC(C)(C)C)=O)=C3)C1)O[C@@H](C4)C[C@](C(N[C@@](C5)([H])[C@]5([H])/C=C\CCCCCC6)=O)([H])N4C6=O.[Na+]
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
to be determined
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info
Solvent mg/mL mM
Solubility
To be determined 0.0 100.00
Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 753.82 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1: Brennan BJ, Moreira SA, Morcos PN, Navarro MT, Asthappan J, Goelzer P, Weigl P, Smith PF. Pharmacokinetics of a three-way drug interaction between danoprevir, ritonavir and the organic anion transporting polypeptide (OATP) inhibitor ciclosporin. Clin Pharmacokinet. 2013 Sep;52(9):805-13. doi: 10.1007/s40262-013-0077-2. PMID: 23712757.