4-(6-amino-8-bromopurin-9-yl)butyl acetate

C11H14BrN5O2 — CID 91623007

IUPAC4-(6-amino-8-bromopurin-9-yl)butyl acetate
SMILESCC(=O)OCCCCn1c(Br)nc2c(N)ncnc21
InChIInChI=1S/C11H14BrN5O2/c1-7(18)19-5-3-2-4-17-10-8(16-11(17)12)9(13)14-6-15-10/h6H,2-5H2,1H3,(H2,13,14,15)
InChIKeyFQFVXZYEPBTBRN-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.51
Rot. Bonds5

About 4-(6-amino-8-bromopurin-9-yl)butyl acetate

4-(6-amino-8-bromopurin-9-yl)butyl acetate (PubChem CID 91623007) has the molecular formula C11H14BrN5O2 and a molecular weight of 328.17 g/mol. Its IUPAC name is 4-(6-amino-8-bromopurin-9-yl)butyl acetate.

Molecular Properties

Compound Name4-(6-amino-8-bromopurin-9-yl)butyl acetate
PubChem CID91623007
Molecular FormulaC11H14BrN5O2
Molecular Weight328.17 g/mol
Exact Mass327.03
IUPAC Name4-(6-amino-8-bromopurin-9-yl)butyl acetate
SMILESCC(=O)OCCCCn1c(Br)nc2c(N)ncnc21
InChIInChI=1S/C11H14BrN5O2/c1-7(18)19-5-3-2-4-17-10-8(16-11(17)12)9(13)14-6-15-10/h6H,2-5H2,1H3,(H2,13,14,15)
InChIKeyFQFVXZYEPBTBRN-UHFFFAOYSA-N
XLogP1.51
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-9-butylpurin-6-amine
CID 11608719
8-bromo-9-propylpurin-6-amine
CID 11849871
3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate
CID 11302324
8-bromo-9-pent-3-ynylpurin-6-amine
CID 143496322
8-bromo-9-methylpurin-6-amine
CID 822296
4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile
CID 170551577
2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol
CID 71324086
9-(4-aminobutyl)-8-methylpurin-6-amine
CID 154682706
cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate
CID 59186889
(2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90791246
2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate
CID 59803555
2-[6-amino-8-(1,4-dimethoxynaphthalen-2-yl)sulfanylpurin-9-yl]ethyl acetate
CID 58893114

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-8-bromopurin-9-yl)butyl acetate?
The IUPAC name of 4-(6-amino-8-bromopurin-9-yl)butyl acetate (CID 91623007) is 4-(6-amino-8-bromopurin-9-yl)butyl acetate.
What is the SMILES notation for 4-(6-amino-8-bromopurin-9-yl)butyl acetate?
The canonical SMILES for 4-(6-amino-8-bromopurin-9-yl)butyl acetate is CC(=O)OCCCCn1c(Br)nc2c(N)ncnc21.
What is the InChIKey of 4-(6-amino-8-bromopurin-9-yl)butyl acetate?
The InChIKey is FQFVXZYEPBTBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O2/c1-7(18)19-5-3-2-4-17-10-8(16-11(17)12)9(13)14-6-15-10/h6H,2-5H2,1H3,(H2,13,14,15).
What are the key properties of 4-(6-amino-8-bromopurin-9-yl)butyl acetate?
4-(6-amino-8-bromopurin-9-yl)butyl acetate has a molecular weight of 328.17 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-8-bromopurin-9-yl)butyl acetate is sourced from PubChem (CID 91623007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).