ContaminantDB: Dyphylline

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:40:19 UTC

Update Date

2016-11-09 01:15:27 UTC

Accession Number

CHEM016681

Identification

Common Name

Dyphylline

Class

Small Molecule

Description

An oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronchitis. It is also an ingredient in preparations that have been promoted for coughs.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-7-(2,3-Dihydroxypropyl)theophylline	ChEBI
(+-)-Diprophylline	ChEBI
(+-)-Dyphylline	ChEBI
(1,2-Dihydroxy-3-propyl)thiophyllin	ChEBI
1,3-Dimethyl-7-(2,3-dihydroxypropyl)xanthine	ChEBI
7-(2,3-Dihydroxypropyl)-1,3-dimethylxanthine	ChEBI
7-(2,3-Dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione	ChEBI
7-(2,3-Dihydroxypropyl)theophylline	ChEBI
7-(beta,gamma-Dihydroxypropyl)theophylline	ChEBI
Dihydroxypropyl theopylin	ChEBI
Diprofilina	ChEBI
Diprophylline	ChEBI
Diprophyllinum	ChEBI
Lufyllin	Kegg
7-(b,g-Dihydroxypropyl)theophylline	Generator
7-(Β,γ-dihydroxypropyl)theophylline	Generator
Dihydroxypropyl theophylline	HMDB
Diprofillin	HMDB
Diprofilline	HMDB
Diprophyllin	HMDB
Dipropylline	HMDB
DT	HMDB
Neothylline	HMDB
Dihydroxypropyltheophylline	HMDB
Diphylline	HMDB
Savage brand OF dyphylline	HMDB
Wallace brand OF dyphylline	HMDB
Dilin	HMDB
Dilor brand OF dyphylline	HMDB
Hauck brand OF dyphylline	HMDB
Dylix	HMDB
Lunsco brand OF dyphylline	HMDB
Major brand OF dyphylline	HMDB

Chemical Formula

C₁₀H₁₄N₄O₄

Average Molecular Mass

254.243 g/mol

Monoisotopic Mass

254.102 g/mol

CAS Registry Number

479-18-5

IUPAC Name

7-(2,3-dihydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Traditional Name

dyphylline

SMILES

CN1C2=C(N(CC(O)CO)C=N2)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3

InChI Key

KSCFJBIXMNOVSH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Pyrimidone
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
1,2-diol
Lactam
Urea
Secondary alcohol
Azacycle
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxopurine (CHEBI:4728 )
propane-1,2-diols (CHEBI:4728 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	14.3 g/L	ALOGPS
logP	-0.98	ALOGPS
logP	-1.9	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	13.91	ChemAxon
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.09 m³·mol⁻¹	ChemAxon
Polarizability	24.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-d159f2e06ae5688fe714	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-d159f2e06ae5688fe714	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-d159f2e06ae5688fe714	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-d159f2e06ae5688fe714	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-4950000000-205078b651ba108645fc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-05ei-6339000000-484e71e8082ccf56d2b1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0a59-2970000000-4ad8ef9bfa86cda3d221	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0089-2900000000-1b3e2d3408802f411886	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-0090000000-333eda23b5db828349a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-0390000000-b965183e8f0f1617c518	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0910000000-65b3ffefd28585f62d32	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0089-3900000000-e0a54464bc16e628c820	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-05gj-9700000000-b192c58457f7957424f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-001i-0920000000-973a36ebf151db89ccdc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a59-2970000000-4ad8ef9bfa86cda3d221	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0089-2900000000-1b3e2d3408802f411886	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-8e83220517aac807459d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05nk-1890000000-6eef7c58e490fad1a7a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ui-3900000000-30c061d34d56c3cc695c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0290000000-7a3a7a649fa2c6882657	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0920000000-e75b21cfee137e9cdb60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-4900000000-56366147da7af359efc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0290000000-e7a41a47eb81b39a3d41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0930000000-e37d07a89c9290728ac5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-8900000000-e5f435d8344a0e975f86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0920000000-c82d1585ddf4ba4cfd90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-e28899fb03dc75b3fba6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-076r-2900000000-49aca580f3b4b16fe079	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum