Sofosbuvir D6

C22H23D6FN3O9PCAS 1868135-06-1535.49 g/mol

Open in Covalent MOL file
DDDDDDOOHNPOOONONHOFHOO
AlcoholAlkyl halideEsterEther

Properties

Molecular formula
C22H23D6FN3O9P
Molar mass
535.49 g/mol
Exact mass
535.2002 Da
logP
1.66Crippen estimate
Polar surface area
158.2 Ų
H-bond donors / acceptors
3 / 9
Rotatable bonds
10
Stereocentres
S, S, 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
1868135-06-1
SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])OC(=O)[C@H](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-FMYNZQRGSA-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/i1D3,2D3

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Work with Sofosbuvir D6

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.

Psi-79761190308-01-0Diastereomer, unlabelled Sofosbuvir1190307-88-0

Similar compounds

Sofosbuvir metabolites gs5665001233335-78-860 % similar PSI 74111015073-43-439 % similar N-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-methylethyl ester1334513-02-838 % similar Isopropyl ((R)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate1337529-56-238 % similar 2'-C-Methyluridine31448-54-138 % similar 2-Ethylbutyl ((S)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate1911578-98-735 % similar Remdesivir1809249-37-335 % similar Isopropyl (hydroxy(phenoxy)phosphoryl)-L-alaninate1520010-86-934 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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