chempirical

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

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

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 Psi 74111015073-43-439 % similar Remdesivir1809249-37-337 % similar 2'-Deoxyuridine-5'-triphosphate trisodium salt102814-08-434 % similar Tenofovir alafenamide379270-37-833 % similar (2′R)-2′-Deoxy-2′-fluoro-2′-methyluridine863329-66-233 % similar 5'-O-(Bis(4-methoxyphenyl)(phenyl)methyl)-2'-O-methyluridine103285-22-933 % similar

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

Same formula

Sofosbuvir1190307-88-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook