7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione

C14H19N7O3 — CID 102488679

IUPAC7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCC(O)Cn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1
InChIInChI=1S/C14H19N7O3/c1-4-10(22)7-21-6-9(16-17-21)5-20-8-15-12-11(20)13(23)19(3)14(24)18(12)2/h6,8,10,22H,4-5,7H2,1-3H3
InChIKeySWHQJSSHJJJDBZ-UHFFFAOYSA-N
MW333.35 g/mol
LogP-1.16
Rot. Bonds5

About 7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 102488679) has the molecular formula C14H19N7O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID102488679
Molecular FormulaC14H19N7O3
Molecular Weight333.35 g/mol
Exact Mass333.15
IUPAC Name7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCC(O)Cn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1
InChIInChI=1S/C14H19N7O3/c1-4-10(22)7-21-6-9(16-17-21)5-20-8-15-12-11(20)13(23)19(3)14(24)18(12)2/h6,8,10,22H,4-5,7H2,1-3H3
InChIKeySWHQJSSHJJJDBZ-UHFFFAOYSA-N
XLogP-1.16
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2-Hydroxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 6485822
8-Imidazol-1-yl-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione
CID 653281
7-(2-Hydroxy-3-(1-pyrrolidinyl)propyl)theophylline
CID 199862
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 1,7-dimethyl-8-(2-hydroxyethyl)-
CID 3069974
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-hydroxybutyl)-
CID 218657
7-(2-Hydroxyethyl)-8-{[3-(1H-imidazol-1-YL)propyl]amino}-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 3729775
[1-[(2R)-1-(2,6-dioxo-3H-purin-9-yl)-3-hydroxypropan-2-yl]triazol-4-yl]phosphonic acid
CID 132501768
Theophylline, 7-(3-(dibutylamino)-2-hydroxypropyl)-
CID 199810
Theophylline, 7-(3-(diethylamino)-2-hydroxypropyl)-
CID 199839
7-(3-Hydroxybutan-2-yl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 218658
1H-Purine-2,6-dione, 3,7-dihydro-7-(3-((3,4-dihydro-2H-pyrrol-5-yl)methylamino)-2-hydroxypropyl)-1,3-dimethyl-, monohydrochloride
CID 3062549
1H-Purine-2,6-dione, 3,7-dihydro-7-(3-((3,4-dihydro-2H-pyrrol-5-yl)(2-hydroxyethyl)amino)-2-hydroxypropyl)-1,3-dimethyl-, monohydrochloride, monohydrate
CID 3062555

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 102488679) is 7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione is CCC(O)Cn1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)nn1.
What is the InChIKey of 7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is SWHQJSSHJJJDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O3/c1-4-10(22)7-21-6-9(16-17-21)5-20-8-15-12-11(20)13(23)19(3)14(24)18(12)2/h6,8,10,22H,4-5,7H2,1-3H3.
What are the key properties of 7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 333.35 g/mol, XLogP of -1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 102488679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).