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NBI-42902

CAT: 1596-AR-N08381-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-N08381-03Size:50 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
352290-60-9
Molecular Formula
C10H8O4S. Na
Molecular Weight
495.50
API Name
Nbi-42902

Chemical Information

Nbi-42902
CAS Number352290-60-9
PubChem CID11167850
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
Molecular FormulaC27H24F3N3O3
Molecular Weight495.5
XLogP3.8
Topological Polar Surface Area75.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity824
SMILES
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)C[C@@H](C3=CC=CC=C3)N)C4=C(C(=CC=C4)OC)F
InChI
InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1
InChIKey
CJUWBZDJMYYRDG-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of Nbi-42902
CAS: 352290-60-9
CID: 11167850
Formula: C27H24F3N3O3
MW: 495.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.5
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass495.17697612
Monoisotopic Mass495.17697612
Topological Polar Surface Area75.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity824
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A12375-50NBI-42902 50mg
A12375-10NBI-42902 10mg
A12375-25NBI-42902 25mg
A12375-100NBI-42902 100mg
TRC-N233570-50MGNBI 42902 hydrochloride salt
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