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O-Desphenyl sofosbuvir

CAT: 0926-IZB33582-05Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-IZB33582-05Size:10 mg
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CAS Number
1233335-82-4
MDL Number
MFCD28387278
Smiles
CC (C) OC (=O) C (C) NP (=O) (O) OCC1C (C (C (O1) N2C=CC (=O) NC2=O) (C) F) O
Molecular Formula
C16H25FN3O9P
Molecular Weight
453.36 g/mol
Controlled
No

Chemical Information

O-Desphenyl Sofosbuvir
CAS Number1233335-82-4
PubChem CID129083214
IUPAC Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid
Molecular FormulaC16H25FN3O9P
Molecular Weight453.36
XLogP-1.4
Topological Polar Surface Area164
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity779
SMILES
C[C@@H](C(=O)OC(C)C)NP(=O)(O)OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O
InChI
InChI=1S/C16H25FN3O9P/c1-8(2)28-13(23)9(3)19-30(25,26)27-7-10-12(22)16(4,17)14(29-10)20-6-5-11(21)18-15(20)24/h5-6,8-10,12,14,22H,7H2,1-4H3,(H,18,21,24)(H2,19,25,26)/t9-,10+,12+,14+,16+/m0/s1
InChIKey
IPNWIJCJSQLNQC-BDQOCJAMSA-N
Chemical Structure
2D Structure
2D structure of O-Desphenyl Sofosbuvir
CAS: 1233335-82-4
CID: 129083214
Formula: C16H25FN3O9P
MW: 453.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.36
XLogP3-1.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass453.13124454
Monoisotopic Mass453.13124454
Topological Polar Surface Area164 Ų
Heavy Atom Count30
Formal Charge0
Complexity779
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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