7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione

C16H26N5O3+ — CID 74680356

IUPAC7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN3CCCCC3)=[N+]2CCCO)N(C)C1=O
InChIInChI=1S/C16H26N5O3/c1-18-14-13(15(23)19(2)16(18)24)21(9-6-10-22)12(17-14)11-20-7-4-3-5-8-20/h13,22H,3-11H2,1-2H3/q+1
InChIKeyDTTDNWRMKOJTJF-UHFFFAOYSA-N
MW336.42 g/mol
LogP-0.43
Rot. Bonds5

About 7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione

7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74680356) has the molecular formula C16H26N5O3+ and a molecular weight of 336.42 g/mol. Its IUPAC name is 7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
PubChem CID74680356
Molecular FormulaC16H26N5O3+
Molecular Weight336.42 g/mol
Exact Mass336.20
IUPAC Name7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN3CCCCC3)=[N+]2CCCO)N(C)C1=O
InChIInChI=1S/C16H26N5O3/c1-18-14-13(15(23)19(2)16(18)24)21(9-6-10-22)12(17-14)11-20-7-4-3-5-8-20/h13,22H,3-11H2,1-2H3/q+1
InChIKeyDTTDNWRMKOJTJF-UHFFFAOYSA-N
XLogP-0.43
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
3-[(5S)-5-hydroxyhexyl]-1-methyl-4a,6,7,8,9,10a-hexahydropurino[9,8-a]pyridine-2,4-dione
CID 9945035
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024
1,3-dimethyl-7-(2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157699
1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 73280405
1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione
CID 73283410
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
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
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
7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443556

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione (CID 74680356) is 7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(CN3CCCCC3)=[N+]2CCCO)N(C)C1=O.
What is the InChIKey of 7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is DTTDNWRMKOJTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N5O3/c1-18-14-13(15(23)19(2)16(18)24)21(9-6-10-22)12(17-14)11-20-7-4-3-5-8-20/h13,22H,3-11H2,1-2H3/q+1.
What are the key properties of 7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 336.42 g/mol, XLogP of -0.43, 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-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74680356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).