Showing Compound Triamterene (FDB022755)

Record Information

Version

1.0

Creation date

2011-09-21 00:19:06 UTC

Update date

2015-10-09 22:31:18 UTC

Primary ID

FDB022755

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Triamterene

Description

Triamterene, also known as dyrenium or ademin, belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine. Triamterene is a moderately basic compound (based on its pKa).

CAS Number

396-01-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 10 of 33 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.96 g/L	ALOGPS
logP	1.21	ALOGPS
logP	1.11	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	15.88	ChemAxon
pKa (Strongest Basic)	1.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	129.62 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	75.13 m³·mol⁻¹	ChemAxon
Polarizability	25.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H11N7

IUPAC name

6-phenylpteridine-2,4,7-triamine

InChI Identifier

InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)

InChI Key

FNYLWPVRPXGIIP-UHFFFAOYSA-N

Isomeric SMILES

NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1

Average Molecular Weight

253.2626

Monoisotopic Molecular Weight

253.107593387

Classification

Description

Belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Not Available

Direct Parent

Pteridines and derivatives

Alternative Parents

Substituents

Pteridine
Aminopyrazine
Aminopyrimidine
Monocyclic benzene moiety
Pyrazine
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organopnictogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Biological location:

Subcellular:

Cytoplasm

Role

Industrial application:

Drug

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Triamterene, non-derivatized, GC-MS Spectrum	splash10-0udi-0090000000-c8bbcf103f5a3fdfebb5	Spectrum
GC-MS	Triamterene, non-derivatized, GC-MS Spectrum	splash10-0udi-0090000000-c8bbcf103f5a3fdfebb5	Spectrum
Predicted GC-MS	Triamterene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0w29-1290000000-6c14e74eed7c6b52485a	Spectrum
Predicted GC-MS	Triamterene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - CI-B (Unknown) , Positive	splash10-0udi-0090000000-c8bbcf103f5a3fdfebb5	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udr-0090000000-007b38b2c4832f349909	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0590000000-b0551f41584c039101f6	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00kf-0910000000-6428faa965a39a470ea5	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-0090000000-c1e38db82ca2bfb168b7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-0090000000-e0b752d624dade8793ef	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-0090000000-4c12cffcdf72d196b590	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0f79-0190000000-e63d14e64b8206d5c635	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0f79-0970000000-a69efa072a4b5fca0463	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0uxu-0910000000-f8ece9e1491b71df0c70	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0uxu-3900000000-946796a2530a51263ccd	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0f79-9600000000-59b671ef134dd8106331	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0gw0-9200000000-3451a9c6dc2b3f4b6e3b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udi-0190000000-425707e7729440a5bdb4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udi-0190000000-32f8b6872d5877d00316	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0090000000-a14c539f152a7ab67875	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0f79-0970000000-fe05b51d696f50542dc0	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0f79-0190000000-11a49ba5bf0ceb455fe2	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0uxu-0910000000-68e1cc4a9e81f92b16e2	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0490000000-c81b5244938692d978e4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udr-0090000000-c4e43e75d492d0f7ef6c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00kf-0910000000-7e907c521bda88db046b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0uy0-0950000000-9640d8d1b3c68318d31d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0f79-0190000000-07d05ef78d285d7a3a86	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0090000000-53206da61b98c05436e3	2021-09-20	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)		Spectrum