(S) -Warfarin-d5

CAT: 1596-AR-W01038-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-W01038-01Size:10 Units

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CAS Number

791013-22-4

Synonyms

(S) -4-hydroxy-3- (3-oxo-1- (phenyl-d5) butyl) -2H-chromen-2-one

Molecular Formula

C19H11D5O4

Molecular Weight

313.36

API Name

Warfarin

Chemical Information

S-(-)-Warfarin-d5

CAS Number	791013-22-4
PubChem CID	75125733
IUPAC Name	4-hydroxy-3-[(1S)-3-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)butyl]chromen-2-one
Molecular Formula	C19H16O4
Molecular Weight	313.4
XLogP	2.7
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	23
Formal Charge	0
Complexity	501

SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])[C@H](CC(=O)C)C2=C(C3=CC=CC=C3OC2=O)O)[2H])[2H]

InChI

InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1/i2D,3D,4D,7D,8D

InChIKey

PJVWKTKQMONHTI-BXGYBMFISA-N

Chemical Structure

2D Structure

CAS: 791013-22-4

CID: 75125733

Formula: C19H16O4

MW: 313.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	313.4
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	313.13624272
Monoisotopic Mass	313.13624272
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	501
Isotope Atom Count	5
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes