7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione

C20H33N6O2+ — CID 6965336

IUPAC7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CC[NH+]1CCCCCC1
InChIInChI=1S/C20H32N6O2/c1-23-17-16(18(27)22-20(23)28)26(15-14-24-10-6-2-3-7-11-24)19(21-17)25-12-8-4-5-9-13-25/h2-15H2,1H3,(H,22,27,28)/p+1
InChIKeyBUGSHYCRAVCTKK-UHFFFAOYSA-O
MW389.52 g/mol
LogP0.26
Rot. Bonds4

About 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione

7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione (PubChem CID 6965336) has the molecular formula C20H33N6O2+ and a molecular weight of 389.52 g/mol. Its IUPAC name is 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione
PubChem CID6965336
Molecular FormulaC20H33N6O2+
Molecular Weight389.52 g/mol
Exact Mass389.27
IUPAC Name7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CC[NH+]1CCCCCC1
InChIInChI=1S/C20H32N6O2/c1-23-17-16(18(27)22-20(23)28)26(15-14-24-10-6-2-3-7-11-24)19(21-17)25-12-8-4-5-9-13-25/h2-15H2,1H3,(H,22,27,28)/p+1
InChIKeyBUGSHYCRAVCTKK-UHFFFAOYSA-O
XLogP0.26
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-(2-hydrazinylethyl)-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 5128003
3-methyl-7-[2-[2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)ethoxy]ethyl]-8-piperidin-1-ylpurine-2,6-dione
CID 3920803
3-methyl-7-[2-methyl-3-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)propyl]-8-piperidin-1-ylpurine-2,6-dione
CID 44967650
7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 6996086
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814

Frequently Asked Questions

What is the IUPAC name of 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione (CID 6965336) is 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CC[NH+]1CCCCCC1.
What is the InChIKey of 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione?
The InChIKey is BUGSHYCRAVCTKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32N6O2/c1-23-17-16(18(27)22-20(23)28)26(15-14-24-10-6-2-3-7-11-24)19(21-17)25-12-8-4-5-9-13-25/h2-15H2,1H3,(H,22,27,28)/p+1.
What are the key properties of 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione?
7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione has a molecular weight of 389.52 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(azepan-1-ium-1-yl)ethyl]-8-(azepan-1-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 6965336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).