6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate

C21H25BrN4O4 — CID 22499118

IUPAC6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate
SMILESCC(=O)OC(C)CCCCn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H25BrN4O4/c1-14(30-15(2)27)9-7-8-12-25-19(28)17-18(24(3)21(25)29)23-20(22)26(17)13-16-10-5-4-6-11-16/h4-6,10-11,14H,7-9,12-13H2,1-3H3
InChIKeyPIBIHBMJEMRXSK-UHFFFAOYSA-N
MW477.36 g/mol
LogP2.83
Rot. Bonds8

About 6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate

6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate (PubChem CID 22499118) has the molecular formula C21H25BrN4O4 and a molecular weight of 477.36 g/mol. Its IUPAC name is 6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate.

Molecular Properties

Compound Name6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate
PubChem CID22499118
Molecular FormulaC21H25BrN4O4
Molecular Weight477.36 g/mol
Exact Mass476.11
IUPAC Name6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate
SMILESCC(=O)OC(C)CCCCn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H25BrN4O4/c1-14(30-15(2)27)9-7-8-12-25-19(28)17-18(24(3)21(25)29)23-20(22)26(17)13-16-10-5-4-6-11-16/h4-6,10-11,14H,7-9,12-13H2,1-3H3
InChIKeyPIBIHBMJEMRXSK-UHFFFAOYSA-N
XLogP2.83
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 132585713
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate
CID 22499073
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 979446
7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 59997015
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
CID 82018291
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757
6-[1,7-dimethyl-5-(methylamino)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]hexan-2-yl acetate
CID 22631305
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773

Frequently Asked Questions

What is the IUPAC name of 6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate?
The IUPAC name of 6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate (CID 22499118) is 6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate.
What is the SMILES notation for 6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate?
The canonical SMILES for 6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate is CC(=O)OC(C)CCCCn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate?
The InChIKey is PIBIHBMJEMRXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O4/c1-14(30-15(2)27)9-7-8-12-25-19(28)17-18(24(3)21(25)29)23-20(22)26(17)13-16-10-5-4-6-11-16/h4-6,10-11,14H,7-9,12-13H2,1-3H3.
What are the key properties of 6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate?
6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate has a molecular weight of 477.36 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-benzyl-8-bromo-3-methyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate is sourced from PubChem (CID 22499118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).