Sofosbuvir

C₂₂H₂₉FN₃O₉PCAS 1190307-88-0529.46 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Ester Ether Phenol

Properties

Molecular formula: C₂₂H₂₉FN₃O₉P
Molar mass: 529.46 g/mol
Exact mass: 529.1625 Da
Water solubility: slightly soluble
logP: 2.07Crippen estimate
Polar surface area: 158.4 Å²
H-bond donors / acceptors: 3 / 10
Rotatable bonds: 10
Stereocentres: S, S, R, R, R, Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed33.3% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure33.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P301+P317, P319, P330, P501

Identifiers

CAS number

1190307-88-0

SMILES

CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1

InChIKey

TTZHDVOVKQGIBA-IQWMDFIBSA-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

Weigh it out

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

Names and synonyms

9 names

L-Alanine, N-[[P(S),2′R]-2′-deoxy-2′-fluoro-2′-methyl-P-phenyl-5′-uridylyl]-, 1-methylethyl ester
PSI 7977
GS 7977
Sovaldi
Hepcinat
Resof
Hepcvir
Sovihep
Isopropyl (2S)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propionate

Work with Sofosbuvir

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-79761190308-01-0 Sofosbuvir D61868135-06-1

Similar compounds

PSI 74111015073-43-458 % similar (2′R)-2′-Deoxy-2′-fluoro-2′-methyluridine863329-66-252 % similar Sofosbuvir metabolites gs5665001233335-78-845 % similar N-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-methylethyl ester1334513-02-843 % similar Isopropyl ((R)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate1337529-56-243 % similar Isopropyl (hydroxy(phenoxy)phosphoryl)-L-alaninate1520010-86-939 % similar (2R,3R,4R,5S)-5-(4-Benzamido-2-oxopyrimidin-1(2H)-yl)-2-((benzoyloxy)methyl)-4-fluoro-4-methyltetrahydrofuran-3-yl benzoate874638-94-538 % similar Remdesivir1809249-37-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook