Psi-7976

C22H29FN3O9PCAS 1190308-01-0529.46 g/mol

Open in Covalent MOL file
OOHNPOOONONHOFHOO
AlcoholAlkyl halideEsterEther

Properties

Molecular formula
C22H29FN3O9P
Molar mass
529.46 g/mol
Exact mass
529.1625 Da
logP
1.66Crippen estimate
Polar surface area
158.2 Ų
H-bond donors / acceptors
3 / 9
Rotatable bonds
10
Stereocentres
S, R, R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1190308-01-0
SMILES
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
InChIKey
TTZHDVOVKQGIBA-YBSJRAAASA-N
InChI
InChI=1S/C22H29FN3O9P/c1-13(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/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36+/m0/s1

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Type any one amount. The others follow from the molar mass.

Work with Psi-7976

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sofosbuvir D61868135-06-1Diastereomer, labelled Sofosbuvir1190307-88-0

Similar compounds

Sofosbuvir metabolites gs5665001233335-78-862 % similar N-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-methylethyl ester1334513-02-845 % similar Isopropyl ((R)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate1337529-56-245 % similar Isopropyl (hydroxy(phenoxy)phosphoryl)-L-alaninate1520010-86-941 % similar PSI 74111015073-43-439 % similar 2'-C-Methyluridine31448-54-139 % similar Remdesivir1809249-37-337 % similar 2-Ethylbutyl ((S)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate1911578-98-736 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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