chempirical

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

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

Weigh it out

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

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

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-Ethylbutyl ((S)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate1911578-98-735 % similar Remdesivir1809249-37-335 % similar Isopropyl (hydroxy(phenoxy)phosphoryl)-L-alaninate1520010-86-934 % similar Diquafosol tetrasodium211427-08-634 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Sofosbuvir1190307-88-0 Psi-79761190308-01-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook