Pentoxifylline

CAT: 0926-FP26823-05Size: 500 gDry Ice: NoHazardous: No

1 / 1

CAT#:0926-FP26823-05Size:500 g

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

6493-05-6

Synonyms

1- (5-Oxohexyl) -3,7-dimethylxanthine;1- (5-Oxohexyl) -theobromine

MDL Number

MFCD00063379

Smiles

CN1C (=O) N (CCCCC (=O) C) C (=O) c2c1ncn2C

Molecular Formula

C13H18N4O3

Molecular Weight

278.31 g/mol

Controlled

Chemical Information

Pentoxifylline

Pentoxifylline is an oxopurine.

CAS Number	6493-05-6
PubChem CID	4740
IUPAC Name	3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
Molecular Formula	C13H18N4O3
Molecular Weight	278.31
XLogP	0.3
Topological Polar Surface Area	75.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	20
Formal Charge	0
Complexity	426

SMILES

CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C

InChI

InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3

InChIKey

BYPFEZZEUUWMEJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6493-05-6

CID: 4740

Formula: C13H18N4O3

MW: 278.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	278.31
XLogP3	0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	278.13789045
Monoisotopic Mass	278.13789045
Topological Polar Surface Area	75.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	426
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-B0715-01	Pentoxifylline
CS-T-60258	Pentoxifylline-d6