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Sofosbuvir impurity N

CAT: 0926-UFC15734Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-UFC15734Size:1 mg
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CAS Number
1394157-34-6
MDL Number
MFCD28386721
Smiles
CC (C (=O) OC) NP (=O) (OCC1C (C (C (O1) N2C=CC (=O) NC2=O) (C) F) O) OC3=CC=CC=C3
Molecular Formula
C20H25FN3O9P
Molecular Weight
501.4 g/mol
Controlled
No

Chemical Information

CID 67440929
CAS Number1394157-34-6
PubChem CID67440929
IUPAC Namemethyl (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 FormulaC20H25FN3O9P
Molecular Weight501.4
XLogP0.2
Topological Polar Surface Area153
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity868
SMILES
C[C@@H](C(=O)OC)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/C20H25FN3O9P/c1-12(17(27)30-3)23-34(29,33-13-7-5-4-6-8-13)31-11-14-16(26)20(2,21)18(32-14)24-10-9-15(25)22-19(24)28/h4-10,12,14,16,18,26H,11H2,1-3H3,(H,23,29)(H,22,25,28)/t12-,14+,16+,18+,20+,34-/m0/s1
InChIKey
SASYBZIIPQSWBV-ZWXZMKCMSA-N
Chemical Structure
2D Structure
2D structure of CID 67440929
CAS: 1394157-34-6
CID: 67440929
Formula: C20H25FN3O9P
MW: 501.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.4
XLogP30.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass501.13124454
Monoisotopic Mass501.13124454
Topological Polar Surface Area153 Ų
Heavy Atom Count34
Formal Charge0
Complexity868
Isotope Atom Count0
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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