2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one

C8H9Br2N5O — CID 175411910

IUPAC2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2CCC(Br)Br)c(=O)[nH]1
InChIInChI=1S/C8H9Br2N5O/c9-4(10)1-2-15-3-12-5-6(15)13-8(11)14-7(5)16/h3-4H,1-2H2,(H3,11,13,14,16)
InChIKeyCYNIUPXFAHMLIX-UHFFFAOYSA-N
MW351.00 g/mol
LogP1.21
Rot. Bonds3

About 2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one

2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one (PubChem CID 175411910) has the molecular formula C8H9Br2N5O and a molecular weight of 351.00 g/mol. Its IUPAC name is 2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
PubChem CID175411910
Molecular FormulaC8H9Br2N5O
Molecular Weight351.00 g/mol
Exact Mass348.92
IUPAC Name2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2CCC(Br)Br)c(=O)[nH]1
InChIInChI=1S/C8H9Br2N5O/c9-4(10)1-2-15-3-12-5-6(15)13-8(11)14-7(5)16/h3-4H,1-2H2,(H3,11,13,14,16)
InChIKeyCYNIUPXFAHMLIX-UHFFFAOYSA-N
XLogP1.21
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.00
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
[2-(acetyloxymethyl)-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] acetate
CID 135428158
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[(5R)-5,6-dihydroxyhexyl]-1H-purin-6-one
CID 136756758
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
2-amino-9-octyl-1H-purin-6-one
CID 135415590
2-amino-9-(2-pyridin-3-ylethyl)-1H-purin-6-one
CID 136934425
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 135986991

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one (CID 175411910) is 2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one is Nc1nc2c(ncn2CCC(Br)Br)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one?
The InChIKey is CYNIUPXFAHMLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br2N5O/c9-4(10)1-2-15-3-12-5-6(15)13-8(11)14-7(5)16/h3-4H,1-2H2,(H3,11,13,14,16).
What are the key properties of 2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one?
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one has a molecular weight of 351.00 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one is sourced from PubChem (CID 175411910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).