2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one

C11H16BrN5O2 — CID 135415602

IUPAC2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one
SMILESNc1nc2c(nc(Br)n2CCCCCCO)c(=O)[nH]1
InChIInChI=1S/C11H16BrN5O2/c12-10-14-7-8(15-11(13)16-9(7)19)17(10)5-3-1-2-4-6-18/h18H,1-6H2,(H3,13,15,16,19)
InChIKeyWOJDIKAQXPTWFU-UHFFFAOYSA-N
MW330.19 g/mol
LogP1.02
Rot. Bonds6

About 2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one

2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one (PubChem CID 135415602) has the molecular formula C11H16BrN5O2 and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one
PubChem CID135415602
Molecular FormulaC11H16BrN5O2
Molecular Weight330.19 g/mol
Exact Mass329.05
IUPAC Name2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one
SMILESNc1nc2c(nc(Br)n2CCCCCCO)c(=O)[nH]1
InChIInChI=1S/C11H16BrN5O2/c12-10-14-7-8(15-11(13)16-9(7)19)17(10)5-3-1-2-4-6-18/h18H,1-6H2,(H3,13,15,16,19)
InChIKeyWOJDIKAQXPTWFU-UHFFFAOYSA-N
XLogP1.02
TPSA109.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-hexyl-8-methyl-1H-purin-6-one
CID 135415609
2-[(2S)-1-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxyethylphosphonic acid
CID 155523276
3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
CID 137158185
2-amino-8-ethyl-4,7-dioxo-3H-pteridine-6-carboxylic acid
CID 135436104
2-amino-9-(2-hydroxyethyl)-8-[(triphenyl-λ5-phosphanylidene)amino]-1H-purin-6-one
CID 166788856
2-[2-amino-8-(2-methylpropanoyl)-6-oxo-1H-purin-9-yl]acetic acid
CID 135988429
2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one
CID 135776373
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one
CID 177418333
2-[[2-amino-9-(2-hydroxyethyl)-6-oxo-1H-purin-8-yl]sulfanyl]-N-propylacetamide
CID 166788995
2-amino-8-hydroxy-6-(hydroxymethyl)-3H-pteridine-4,7-dione
CID 137234569
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one?
The IUPAC name of 2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one (CID 135415602) is 2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one is Nc1nc2c(nc(Br)n2CCCCCCO)c(=O)[nH]1.
What is the InChIKey of 2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one?
The InChIKey is WOJDIKAQXPTWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5O2/c12-10-14-7-8(15-11(13)16-9(7)19)17(10)5-3-1-2-4-6-18/h18H,1-6H2,(H3,13,15,16,19).
What are the key properties of 2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one?
2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one has a molecular weight of 330.19 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-bromo-9-(6-hydroxyhexyl)-1H-purin-6-one is sourced from PubChem (CID 135415602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).