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

C17H28N5O3+ — CID 74443556

IUPAC7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCC1CCN(CC2=[N+](CCCO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C17H28N5O3/c1-12-5-8-21(9-6-12)11-13-18-15-14(22(13)7-4-10-23)16(24)20(3)17(25)19(15)2/h12,14,23H,4-11H2,1-3H3/q+1
InChIKeyNRCBWRFBVHIYCL-UHFFFAOYSA-N
MW350.44 g/mol
LogP-0.18
Rot. Bonds5

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

7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 74443556) has the molecular formula C17H28N5O3+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID74443556
Molecular FormulaC17H28N5O3+
Molecular Weight350.44 g/mol
Exact Mass350.22
IUPAC Name7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCC1CCN(CC2=[N+](CCCO)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C17H28N5O3/c1-12-5-8-21(9-6-12)11-13-18-15-14(22(13)7-4-10-23)16(24)20(3)17(25)19(15)2/h12,14,23H,4-11H2,1-3H3/q+1
InChIKeyNRCBWRFBVHIYCL-UHFFFAOYSA-N
XLogP-0.18
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73280264
1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 73327312
1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione
CID 73327313
1-(3-Hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73393970
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-pentyl-5H-purin-7-ium-2,6-dione
CID 73721723
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74443558
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 74443576
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione
CID 74443578
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443585
7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74443587
1,3-dimethyl-7-(3-methylbutyl)-8-[(2-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443922
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 74472108

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (CID 74443556) is 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is CC1CCN(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-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is NRCBWRFBVHIYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O3/c1-12-5-8-21(9-6-12)11-13-18-15-14(22(13)7-4-10-23)16(24)20(3)17(25)19(15)2/h12,14,23H,4-11H2,1-3H3/q+1.
What are the key properties of 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 350.44 g/mol, XLogP of -0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74443556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).