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Sofosbuvir d6

CAT: 0926-TZC13506-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-TZC13506-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1868135-06-1
Smiles
CC (C) OC (=O) C (C) NP (=O) (OCC1C (C (C (O1) N2C=CC (=O) NC2=O) (C) F) O) OC3=CC=CC=C3
Molecular Formula
C22H29FN3O9P
Molecular Weight
535.5 g/mol
Controlled
No

Chemical Information

Sofosbuvir D6
CAS Number1868135-06-1
PubChem CID92044384
IUPAC Name1,1,1,3,3,3-hexadeuteriopropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Molecular FormulaC22H29FN3O9P
Molecular Weight535.5
XLogP1
Topological Polar Surface Area153
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity913
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
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
InChIKey
TTZHDVOVKQGIBA-FMYNZQRGSA-N
Chemical Structure
2D Structure
2D structure of Sofosbuvir D6
CAS: 1868135-06-1
CID: 92044384
Formula: C22H29FN3O9P
MW: 535.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight535.5
XLogP31
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass535.20020515
Monoisotopic Mass535.20020515
Topological Polar Surface Area153 Ų
Heavy Atom Count36
Formal Charge0
Complexity913
Isotope Atom Count6
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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