Sofosbuvir metabolites gs566500

C₁₃H₁₉FN₃O₉PCAS 1233335-78-8411.28 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₁₃H₁₉FN₃O₉P
Molar mass: 411.28 g/mol
Exact mass: 411.0843 Da
logP: -1.30Crippen estimate
Polar surface area: 180.2 Å²
H-bond donors / acceptors: 5 / 7
Rotatable bonds: 7
Stereocentres: S, R, R, R, Rin SMILES atom order

Identifiers

CAS number

1233335-78-8

SMILES

C[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O

InChIKey

UOYKQCZOTUPGRY-UARFSYEXSA-N

InChI

InChI=1S/C13H19FN3O9P/c1-6(10(20)21)16-27(23,24)25-5-7-9(19)13(2,14)11(26-7)17-4-3-8(18)15-12(17)22/h3-4,6-7,9,11,19H,5H2,1-2H3,(H,20,21)(H,15,18,22)(H2,16,23,24)/t6-,7+,9+,11+,13+/m0/s1

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Names and synonyms

1 names

L-Alanine, N-((2'R)-2'-deoxy-2'-fluoro-2'-methyl-5'-uridylyl)-

Work with Sofosbuvir metabolites gs566500

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

Psi-79761190308-01-062 % similar Psi 74111015073-43-445 % similar Sofosbuvir1190307-88-045 % similar (2′R)-2′-Deoxy-2′-fluoro-2′-methyluridine863329-66-236 % similar 2'-Deoxyuridine-5'-triphosphate trisodium salt102814-08-435 % similar Uridine-5'-diphosphoglucose disodium117756-22-635 % similar 2'-Deoxyuridine-5'-diphosphate sodium salt102814-06-234 % similar 2′-Deoxy-2′-fluoro-2′-C-methylcytidine817204-33-433 % similar

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

Elsewhere

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