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PSI 7976

CAT: 0926-IP102673-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-IP102673-02Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1190308-01-0
Synonyms
Sofosbuvir impurity 1
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
Molecular Formula
C22H29FN3O9P
Molecular Weight
529.45 g/mol
Controlled
No

Chemical Information

Psi-7976
CAS Number1190308-01-0
PubChem CID45375809
IUPAC Namepropan-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 Weight529.5
XLogP1
Topological Polar Surface Area153
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity913
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
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
InChIKey
TTZHDVOVKQGIBA-YBSJRAAASA-N
Chemical Structure
2D Structure
2D structure of Psi-7976
CAS: 1190308-01-0
CID: 45375809
Formula: C22H29FN3O9P
MW: 529.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight529.5
XLogP31
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass529.16254467
Monoisotopic Mass529.16254467
Topological Polar Surface Area153 Ų
Heavy Atom Count36
Formal Charge0
Complexity913
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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