Chemical Components in the PDB

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PNX : Summary

Code

PNX

One-letter code

X

Molecule name

3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE

Synonyms

PENTOXIFYLLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 1.5.0 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione

Formula

C13 H18 N4 O3

Formal charge

0

Molecular weight

278.307 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N(c1ncn(c1C(=O)N2CCCCC(=O)C)C)C
SMILES CACTVS 3.341 Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
SMILES OpenEye OEToolkits 1.5.0 CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C
Canonical SMILES CACTVS 3.341 Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C

IUPAC 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

IUPAC InChI key

BYPFEZZEUUWMEJ-UHFFFAOYSA-N
PNX

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned