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Sofosbuvir impurity 2

CAT: 0926-IS153417Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-IS153417Size:1 mg
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CAS Number
1496552-51-2
Smiles
C[C@@H] (C (=O) OC (C) C) NP (=O) (OC[C@@H]1[C@H] ([C@@] ([C@@H] (O1) N2C=CC (=O) NC2=O) (C) Cl) O) OC3=CC=CC=C3
Molecular Formula
C22H29ClN3O9P
Molecular Weight
545.91 g/mol
Controlled
No

Chemical Information

(S)-isopropyl 2-(((S)-(((2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate
CAS Number1496552-51-2
PubChem CID117663091
IUPAC Namepropan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Molecular FormulaC22H29ClN3O9P
Molecular Weight545.9
XLogP1.2
Topological Polar Surface Area153
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity913
SMILES
C[C@@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)Cl)O)OC3=CC=CC=C3
InChI
InChI=1S/C22H29ClN3O9P/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
SFPFZQKYPOWCSI-IAAJYNJHSA-N
Chemical Structure
2D Structure
2D structure of (S)-isopropyl 2-(((S)-(((2R,3R,4R,5R)-4-chloro-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate
CAS: 1496552-51-2
CID: 117663091
Formula: C22H29ClN3O9P
MW: 545.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight545.9
XLogP31.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass545.1329942
Monoisotopic Mass545.1329942
Topological Polar Surface Area153 Ų
Heavy Atom Count36
Formal Charge0
Complexity913
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-S09358-01Sofosbuvir Impurity
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HY-59121B-01Sofosbuvir impurity 1
HY-I0938-01Sofosbuvir impurity H
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