8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione

C16H16Br2N8O4 — CID 3736328

IUPAC8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H16Br2N8O4/c1-23-9-7(11(27)21-15(23)29)25(13(17)19-9)5-3-4-6-26-8-10(20-14(26)18)24(2)16(30)22-12(8)28/h3-6H2,1-2H3,(H,21,27,29)(H,22,28,30)
InChIKeyKBEKWUKANFLMPS-UHFFFAOYSA-N
MW544.16 g/mol
LogP0.17
Rot. Bonds5

About 8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione

8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione (PubChem CID 3736328) has the molecular formula C16H16Br2N8O4 and a molecular weight of 544.16 g/mol. Its IUPAC name is 8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
PubChem CID3736328
Molecular FormulaC16H16Br2N8O4
Molecular Weight544.16 g/mol
Exact Mass541.97
IUPAC Name8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H16Br2N8O4/c1-23-9-7(11(27)21-15(23)29)25(13(17)19-9)5-3-4-6-26-8-10(20-14(26)18)24(2)16(30)22-12(8)28/h3-6H2,1-2H3,(H,21,27,29)(H,22,28,30)
InChIKeyKBEKWUKANFLMPS-UHFFFAOYSA-N
XLogP0.17
TPSA145.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.16
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
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
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione
CID 4897575
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid
CID 126957435
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
7-[3-(1H-benzimidazol-2-ylsulfanyl)propyl]-8-bromo-3-methylpurine-2,6-dione
CID 3120030
3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid;2-(diethylamino)ethanol
CID 131665530
8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
CID 3063551

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione (CID 3736328) is 8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione?
The InChIKey is KBEKWUKANFLMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N8O4/c1-23-9-7(11(27)21-15(23)29)25(13(17)19-9)5-3-4-6-26-8-10(20-14(26)18)24(2)16(30)22-12(8)28/h3-6H2,1-2H3,(H,21,27,29)(H,22,28,30).
What are the key properties of 8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione?
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione has a molecular weight of 544.16 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 3736328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).