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Sofosbuvir impurity J

CAT: 0926-JDC51310Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-JDC51310Size:1 mg
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CAS Number
1334513-10-8
MDL Number
MFCD28387295
Smiles
CC (C) OC (=O) C (C) NP (=O) (OCC1C (C (C (O1) N2C=CC (=NC2=O) N) (C) F) O) OC3=CC=CC=C3
Molecular Formula
C22H30FN4O8P
Molecular Weight
528.5 g/mol
Controlled
No

Chemical Information

Sofosbuvir impurity J
CAS Number1334513-10-8
PubChem CID56649065
IUPAC Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Molecular FormulaC22H30FN4O8P
Molecular Weight528.5
XLogP0.7
Topological Polar Surface Area162
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity928
SMILES
C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=NC2=O)N)(C)F)O)OC3=CC=CC=C3
InChI
InChI=1S/C22H30FN4O8P/c1-13(2)33-19(29)14(3)26-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)27-11-10-17(24)25-21(27)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,26,31)(H2,24,25,30)/t14-,16+,18+,20+,22+,36-/m0/s1
InChIKey
JMTNHBQFZOWQKE-IQWMDFIBSA-N
Chemical Structure
2D Structure
2D structure of Sofosbuvir impurity J
CAS: 1334513-10-8
CID: 56649065
Formula: C22H30FN4O8P
MW: 528.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.5
XLogP30.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass528.17852909
Monoisotopic Mass528.17852909
Topological Polar Surface Area162 Ų
Heavy Atom Count36
Formal Charge0
Complexity928
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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Alternative Products

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