8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione

C11H14Br2N4O2 — CID 7021213

IUPAC8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione
SMILESCC[C@@H](Br)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H14Br2N4O2/c1-4-6(12)5-17-7-8(14-10(17)13)15(2)11(19)16(3)9(7)18/h6H,4-5H2,1-3H3/t6-/m1/s1
InChIKeyGOXWJGGJEIMMAB-ZCFIWIBFSA-N
MW394.07 g/mol
LogP1.37
Rot. Bonds3

About 8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione

8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 7021213) has the molecular formula C11H14Br2N4O2 and a molecular weight of 394.07 g/mol. Its IUPAC name is 8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione
PubChem CID7021213
Molecular FormulaC11H14Br2N4O2
Molecular Weight394.07 g/mol
Exact Mass391.95
IUPAC Name8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione
SMILESCC[C@@H](Br)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H14Br2N4O2/c1-4-6(12)5-17-7-8(14-10(17)13)15(2)11(19)16(3)9(7)18/h6H,4-5H2,1-3H3/t6-/m1/s1
InChIKeyGOXWJGGJEIMMAB-ZCFIWIBFSA-N
XLogP1.37
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.07
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
CID 7164468
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
CID 2775881
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide
CID 171109536
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 6547064
8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 23799247
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599
[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]thiourea
CID 5163300
1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)purine-2,6-dione
CID 16802673

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione (CID 7021213) is 8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione is CC[C@@H](Br)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is GOXWJGGJEIMMAB-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H14Br2N4O2/c1-4-6(12)5-17-7-8(14-10(17)13)15(2)11(19)16(3)9(7)18/h6H,4-5H2,1-3H3/t6-/m1/s1.
What are the key properties of 8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione?
8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 394.07 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7021213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).