7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione

C16H27N6O3+ — CID 74562638

IUPAC7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCN1CCN(CC2=[N+](CCCO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C16H27N6O3/c1-18-6-8-21(9-7-18)11-12-17-14-13(22(12)5-4-10-23)15(24)20(3)16(25)19(14)2/h13,23H,4-11H2,1-3H3/q+1
InChIKeyUZPWPBCBEKAMQG-UHFFFAOYSA-N
MW351.43 g/mol
LogP-1.67
Rot. Bonds5

About 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione

7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 74562638) has the molecular formula C16H27N6O3+ and a molecular weight of 351.43 g/mol. Its IUPAC name is 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID74562638
Molecular FormulaC16H27N6O3+
Molecular Weight351.43 g/mol
Exact Mass351.21
IUPAC Name7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCN1CCN(CC2=[N+](CCCO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C16H27N6O3/c1-18-6-8-21(9-7-18)11-12-17-14-13(22(12)5-4-10-23)15(24)20(3)16(25)19(14)2/h13,23H,4-11H2,1-3H3/q+1
InChIKeyUZPWPBCBEKAMQG-UHFFFAOYSA-N
XLogP-1.67
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-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-(3-Hydroxypropyl)-1,3-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 5028327
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
(4S,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966427
(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966430
(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966433
(4R,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 28966436
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
8-(3-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327308
7-Butyl-1-(3-hydroxypropyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73393944

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (CID 74562638) is 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is CN1CCN(CC2=[N+](CCCO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1.
What is the InChIKey of 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is UZPWPBCBEKAMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N6O3/c1-18-6-8-21(9-7-18)11-12-17-14-13(22(12)5-4-10-23)15(24)20(3)16(25)19(14)2/h13,23H,4-11H2,1-3H3/q+1.
What are the key properties of 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 351.43 g/mol, XLogP of -1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74562638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).