Standard Compound Records

Database Entry: cq_20001

2D-Structure

3D-Structure

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Basic Information

Name:Triamterene
Synonyms:Triamterene;6-Phenyl-2,4,7-triaminopteridine;Ademin;Ademine;Diren;Ditak;Diurene;Dyren;Dyrenium;Dytac;Jatropur;Noridil;Noridyl;Pterofen;Pterophene;Taturil;Teriam;Teridin;Tri-Span;Triampur;Triamteren;Triamteril;Triamteril complex;Trispan;Triteren;6-phenylpteridine-2,4,7-triamine
Molecular Weight:253.26264
Formula:C12H11N7
CAS:396-01-0
Isomeric SMILES:[H]N([H])C1=NC(N([H])[H])=C2N=C(C(=NC2=N1)N([H])[H])C3=C([H])C([H])=C([H])C([H])=C3[H]
Canonical SMILES:
InChI:InChI=1/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)
Experimental Water Solubility:
Predicted Water Solubility:0.96 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.21 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:5546
ChemIDplus:
CHEBI:
HMDB:|HMDB01940|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N151029,281616N_AN_AN_AN_A
2N14920,271717N_AN_AN_AN_A
3N12720,191919N_AN_AN_AN_A
4N13826,191818N_AN_AN_AN_A
5N181327,5,61313N_AN_AN_AN_A
6N171226,3,41414N_AN_AN_AN_A
7N161119,1,21515N_AN_AN_AN_A
8C4292215,30,2777138.0N_AN_AN_A
9C4282115,20,2688114.0N_AN_AN_A
10C4302329,24,2566133.0N_AN_AN_A
11C4201514,12,281111148.5N_AN_AN_A
12C4272014,18,2999155.0N_AN_AN_A
13C4261913,17,281010155.5N_AN_AN_A
14C3241830,22,1044127.5N_AN_AN_A
15C3251830,23,1154127.5N_AN_AN_A
16C4191412,13,161212162.5N_AN_AN_A
17C3221724,21,822129.5N_AN_AN_A
18C3231725,21,932129.5N_AN_AN_A
19C3211622,23,711129.0N_AN_AN_A
20H5318N_AN_A6.51N_AN_AN_A
21H6318N_AN_A6.51N_AN_AN_A
22H3217N_AN_A6.51N_AN_AN_A
23H4217N_AN_A6.51N_AN_AN_A
24H1116N_AN_A6.59N_AN_AN_A
25H2116N_AN_A6.59N_AN_AN_A
26H10624N_AN_A7.48N_AN_AN_A
27H11625N_AN_A7.48N_AN_AN_A
28H8522N_AN_A7.52N_AN_AN_A
29H9523N_AN_A7.52N_AN_AN_A
30H7421N_AN_A7.48N_AN_AN_A

Mass Spectra related

C12N14 Mass data:253.107593389
C13N14 Mass data:265.147851443
C12N15 Mass data:260.086837642
C13N15 Mass data:272.127095695

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: