8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione

C14H13BrN4O2 — CID 170467102

IUPAC8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione
SMILESCC#CCn1c(C#CCCBr)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H13BrN4O2/c1-3-4-9-19-10(7-5-6-8-15)16-12-11(19)13(20)17-14(21)18(12)2/h6,8-9H2,1-2H3,(H,17,20,21)
InChIKeyPMACHVFZAWMREB-UHFFFAOYSA-N
MW349.19 g/mol
LogP0.58
Rot. Bonds2

About 8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione

8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione (PubChem CID 170467102) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione
PubChem CID170467102
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione
SMILESCC#CCn1c(C#CCCBr)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H13BrN4O2/c1-3-4-9-19-10(7-5-6-8-15)16-12-11(19)13(20)17-14(21)18(12)2/h6,8-9H2,1-2H3,(H,17,20,21)
InChIKeyPMACHVFZAWMREB-UHFFFAOYSA-N
XLogP0.58
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-ynoate
CID 170472275
3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal
CID 169459954
4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal
CID 170482856
7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione
CID 161224222
7-but-2-ynyl-8-(4-hydroxybut-1-enyl)-3-methylpurine-2,6-dione
CID 170477553
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
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)-3,4-dihydroxybutanoate
CID 171898424
ethyl 4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enoate
CID 170797143
N-[4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enyl]acetamide
CID 170489690
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione (CID 170467102) is 8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione is CC#CCn1c(C#CCCBr)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione?
The InChIKey is PMACHVFZAWMREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-3-4-9-19-10(7-5-6-8-15)16-12-11(19)13(20)17-14(21)18(12)2/h6,8-9H2,1-2H3,(H,17,20,21).
What are the key properties of 8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione?
8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione has a molecular weight of 349.19 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromobut-1-ynyl)-7-but-2-ynyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 170467102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).