7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C15H26N5O4+ — CID 75608947

IUPAC7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCN(CC)CC(O)C[N+]1=C(CO)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H26N5O4/c1-5-19(6-2)7-10(22)8-20-11(9-21)16-13-12(20)14(23)18(4)15(24)17(13)3/h10,12,21-22H,5-9H2,1-4H3/q+1
InChIKeyFTSMKVJRFVOTNU-UHFFFAOYSA-N
MW340.40 g/mol
LogP-1.60
Rot. Bonds7

About 7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 75608947) has the molecular formula C15H26N5O4+ and a molecular weight of 340.40 g/mol. Its IUPAC name is 7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID75608947
Molecular FormulaC15H26N5O4+
Molecular Weight340.40 g/mol
Exact Mass340.20
IUPAC Name7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCN(CC)CC(O)C[N+]1=C(CO)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C15H26N5O4/c1-5-19(6-2)7-10(22)8-20-11(9-21)16-13-12(20)14(23)18(4)15(24)17(13)3/h10,12,21-22H,5-9H2,1-4H3/q+1
InChIKeyFTSMKVJRFVOTNU-UHFFFAOYSA-N
XLogP-1.60
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-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-(2,3-Dihydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 11608561
7-(2-Hydroxyethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44483264
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
8-(2-hydroxyethylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327307
8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327309
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 73327314
Methylcoffanolamin; Methylcoffanolamine; Rhinoptil
CID 73414693
7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73753838

Frequently Asked Questions

What is the IUPAC name of 7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 75608947) is 7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCN(CC)CC(O)C[N+]1=C(CO)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is FTSMKVJRFVOTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N5O4/c1-5-19(6-2)7-10(22)8-20-11(9-21)16-13-12(20)14(23)18(4)15(24)17(13)3/h10,12,21-22H,5-9H2,1-4H3/q+1.
What are the key properties of 7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 340.40 g/mol, XLogP of -1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 75608947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).