3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol

C15H24BrN5O5 — CID 131665530

IUPAC3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol
SMILESCCN(CC)CCO.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCC(=O)O
InChIInChI=1S/C9H9BrN4O4.C6H15NO/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)3-2-4(15)16;1-3-7(4-2)5-6-8/h2-3H2,1H3,(H,15,16)(H,12,17,18);8H,3-6H2,1-2H3
InChIKeyPBDMDZCDBAMPKN-UHFFFAOYSA-N
MW434.29 g/mol
LogP-0.02
Rot. Bonds7

About 3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol

3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol (PubChem CID 131665530) has the molecular formula C15H24BrN5O5 and a molecular weight of 434.29 g/mol. Its IUPAC name is 3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol.

Molecular Properties

Compound Name3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol
PubChem CID131665530
Molecular FormulaC15H24BrN5O5
Molecular Weight434.29 g/mol
Exact Mass433.10
IUPAC Name3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol
SMILESCCN(CC)CCO.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCC(=O)O
InChIInChI=1S/C9H9BrN4O4.C6H15NO/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)3-2-4(15)16;1-3-7(4-2)5-6-8/h2-3H2,1H3,(H,15,16)(H,12,17,18);8H,3-6H2,1-2H3
InChIKeyPBDMDZCDBAMPKN-UHFFFAOYSA-N
XLogP-0.02
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol with MolForge

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Related Compounds

azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid
CID 126957435
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-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
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-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
CID 3093805
2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate
CID 1396558
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
8-amino-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 787610
6-[2-(diethylamino)ethyl]-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 4970666

Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol?
The IUPAC name of 3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol (CID 131665530) is 3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol.
What is the SMILES notation for 3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol?
The canonical SMILES for 3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol is CCN(CC)CCO.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCC(=O)O.
What is the InChIKey of 3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol?
The InChIKey is PBDMDZCDBAMPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O4.C6H15NO/c1-13-6-5(7(17)12-9(13)18)14(8(10)11-6)3-2-4(15)16;1-3-7(4-2)5-6-8/h2-3H2,1H3,(H,15,16)(H,12,17,18);8H,3-6H2,1-2H3.
What are the key properties of 3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol?
3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol has a molecular weight of 434.29 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol is sourced from PubChem (CID 131665530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).