Home > Compound List > Compound details
226700-81-8 molecular structure
click picture or here to close

calcium (2R,3S)-S-(4-aminophenyl)-N-(2-methylpropyl)-3-{[(oxolan-3-yloxy)carbonyl]amino}-4-phenyl-2-(phosphonatooxy)butane-1-sulfonamido

ChemBase ID: 169440
Molecular Formular: C25H34CaN3O9PS
Molecular Mass: 623.668921
Monoisotopic Mass: 623.13792829
SMILES and InChIs

SMILES:
O(C(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)N)CC(C)C)OP(=O)([O-])[O-])Cc1ccccc1)C1COCC1.[Ca+2]
Canonical SMILES:
CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)OC1CCOC1)OP(=O)([O-])[O-])C.[Ca+2]
InChI:
InChI=1S/C25H36N3O9PS.Ca/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21;/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32);/q;+2/p-2/t21?,23-,24+;/m0./s1
InChIKey:
PMDQGYMGQKTCSX-UNNSCAPESA-L

Cite this record

CBID:169440 http://www.chembase.cn/molecule-169440.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium (2R,3S)-S-(4-aminophenyl)-N-(2-methylpropyl)-3-{[(oxolan-3-yloxy)carbonyl]amino}-4-phenyl-2-(phosphonatooxy)butane-1-sulfonamido
IUPAC Traditional name
calcium (2R,3S)-S-(4-aminophenyl)-N-(2-methylpropyl)-3-{[(oxolan-3-yloxy)carbonyl]amino}-4-phenyl-2-(phosphonatooxy)butane-1-sulfonamido
Synonyms
GW-433908G
Lexiva
Telzir
Fosamprenavir Calcium Salt
CAS Number
226700-81-8
PubChem SID
162263572
PubChem CID
45039300

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F727250 external link Add to cart
PubChem 45039300 external link
Data Source Data ID Price
TRC
F727250 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039300 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds 13  Lipinski's Rule of Five false 
Acid pKa 1.222672  H Acceptors
H Donor LogD (pH = 5.5) -0.08588971 
LogD (pH = 7.4) -1.2002581  Log P 1.9187515 
Molar Refractivity 142.711 cm3 Polarizability 56.949463 Å3
Polar Surface Area 183.38 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Aqueous HCl expand Show data source
DMF expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>257°C (dec.) expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F727250 external link
HIV protease inhibitor; water soluble prodrug of amprenavir.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Falcoz, C., et al.: J. Clin. Pharmacol., 42, 887 92002), Chapman, T.M., et al.: Drugs, 64, 2101 (2004)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle