azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid

C15H23BrN5O4+ — CID 126957435

IUPACazepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid
SMILESC1CCC[NH2+]CC1.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCC(=O)O
InChIInChI=1S/C9H9BrN4O4.C6H13N/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)3-2-4(15)16;1-2-4-6-7-5-3-1/h2-3H2,1H3,(H,15,16)(H,12,17,18);7H,1-6H2/p+1
InChIKeyHTYOKOPBIDSERW-UHFFFAOYSA-O
MW417.28 g/mol
LogP-0.22
Rot. Bonds3

About azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid

azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid (PubChem CID 126957435) has the molecular formula C15H23BrN5O4+ and a molecular weight of 417.28 g/mol. Its IUPAC name is azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid.

Molecular Properties

Compound Nameazepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid
PubChem CID126957435
Molecular FormulaC15H23BrN5O4+
Molecular Weight417.28 g/mol
Exact Mass416.09
IUPAC Nameazepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid
SMILESC1CCC[NH2+]CC1.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCC(=O)O
InChIInChI=1S/C9H9BrN4O4.C6H13N/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)3-2-4(15)16;1-2-4-6-7-5-3-1/h2-3H2,1H3,(H,15,16)(H,12,17,18);7H,1-6H2/p+1
InChIKeyHTYOKOPBIDSERW-UHFFFAOYSA-O
XLogP-0.22
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid with MolForge

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Related Compounds

3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol
CID 131665530
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate
CID 1396558
8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
CID 3063551
pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
CID 3093805
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
2-[8-[cyclohexyl(methyl)amino]-3-methyl-2,6-dioxopurin-7-yl]acetic acid
CID 82018750
3-methyl-7-pentyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 6999623

Frequently Asked Questions

What is the IUPAC name of azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid?
The IUPAC name of azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid (CID 126957435) is azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid.
What is the SMILES notation for azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid?
The canonical SMILES for azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid is C1CCC[NH2+]CC1.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCC(=O)O.
What is the InChIKey of azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid?
The InChIKey is HTYOKOPBIDSERW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9BrN4O4.C6H13N/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)3-2-4(15)16;1-2-4-6-7-5-3-1/h2-3H2,1H3,(H,15,16)(H,12,17,18);7H,1-6H2/p+1.
What are the key properties of azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid?
azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid has a molecular weight of 417.28 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid is sourced from PubChem (CID 126957435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).