7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid

C19H26N6O6 — CID 9912

IUPAC7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid
SMILESCN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1
InChIInChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
InChIKeyGEPMAHVDJHFBJI-UHFFFAOYSA-N
MW434.45 g/mol
LogP-1.50
Rot. Bonds7

About 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid

7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid (PubChem CID 9912) has the molecular formula C19H26N6O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid
PubChem CID9912
Molecular FormulaC19H26N6O6
Molecular Weight434.45 g/mol
Exact Mass434.19
IUPAC Name7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid
SMILESCN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1
InChIInChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
InChIKeyGEPMAHVDJHFBJI-UHFFFAOYSA-N
XLogP-1.50
TPSA155.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid with MolForge

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Related Compounds

3-Pyridinecarboxylic acid, 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester
CID 83435
1,1'-(1-((1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)methyl)-1,2-ethanediyl) di-3-pyridinecarboxylate
CID 71692
Imidazo(1,2-a)pyridine-6-carboxylic acid, 3-(2-(dimethylamino)-2-oxoethyl)-2-(4-methylphenyl)-
CID 13691338
7-Benzyl-1,3-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione
CID 657788
6-[[1-[4-(Hexylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523067
3-Pyridinecarboxylic acid, compd. with 3,7-dihydro-1,3-dimethyl-7-(2-((3-pyridinylmethyl)amino)ethyl)-1H-purine-2,6-dione (1:1)
CID 197889
Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-, dinicotinate (ester)
CID 206293
3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-8-(3-pyridinylmethyl)-1H-purine-2,6-dione
CID 206644
7-(2,3-Dihydroxypropyl)-8-(3-pyridylmethyl)theophylline
CID 206645
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with 3-pyridinemethanol (1:1)
CID 3042019
1-(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethyl pyridine-3-carboxylate
CID 3043685
1-(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate
CID 3043686

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid?
The IUPAC name of 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid (CID 9912) is 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid.
What is the SMILES notation for 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid?
The canonical SMILES for 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid is CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1.
What is the InChIKey of 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid?
The InChIKey is GEPMAHVDJHFBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9).
What are the key properties of 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid?
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of -1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid is sourced from PubChem (CID 9912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).