2-[2-Amino-6-(4-methoxyphenyl)sulfanyl-purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid
Basic information
- CAS
193681-31-1- Standard SMILES
COc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(O)OCC(F)(F)F)cc1- InChIKey
FIRROXKTIPOMQO-UHFFFAOYSA-N- Molecular formula
- C17H19F3N5O5PS
- Average molar mass
- 493.4 g/mol
- Monoisotopic mass
- 493.07966138
Names & identifiers
- Preferred name
- 2-[2-Amino-6-(4-methoxyphenyl)sulfanyl-purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid
- IUPAC
- 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid
Names & synonyms
2-[2-amino-6-(4-methoxyphenyl)sulfanyl-purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acidYGM6W6WY9BCHEMBL1205544SCHEMBL14295938FIRROXKTIPOMQO-UHFFFAOYSA-NALAMIFOVIR METABOLITE 602074193681-31-12,2,2-Trifluoroethyl hydrogen P-[[2-[2-amino-6-[(4-methoxyphenyl)thio]-9H-purin-9-yl]ethoxy]methyl]phosphonatePhosphonic acid, [[2-[2-amino-6-[(4-methoxyphenyl)thio]-9H-purin-9-yl]ethoxy]methyl]-, 2,2,2-trifluoroethyl esterPhosphonic acid, [[2-[2-amino-6-[(4-methoxyphenyl)thio]-9H-purin-9-yl]ethoxy]methyl]-, mono(2,2,2-trifluoroethyl) esterPhosphonic acid, P-[[2-[2-amino-6-[(4-methoxyphenyl)thio]-9H-purin-9-yl]ethoxy]methyl]-, mono(2,2,2-trifluoroethyl) ester
Database identifiers
- CAS
193681-31-1- PubChem CID
- 492971
- ChEMBL
CHEMBL1205544- UNII
- YGM6W6WY9B
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 646
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Compound notes
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