2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one

C10H8BrN5OS — CID 136658013

IUPAC2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one
SMILESNc1nc2nc(C(Br)c3cccs3)[nH]c2c(=O)[nH]1
InChIInChI=1S/C10H8BrN5OS/c11-5(4-2-1-3-18-4)7-13-6-8(14-7)15-10(12)16-9(6)17/h1-3,5H,(H4,12,13,14,15,16,17)
InChIKeyBMCLDDFKBIHPCN-UHFFFAOYSA-N
MW326.18 g/mol
LogP1.77
Rot. Bonds2

About 2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one

2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one (PubChem CID 136658013) has the molecular formula C10H8BrN5OS and a molecular weight of 326.18 g/mol. Its IUPAC name is 2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one
PubChem CID136658013
Molecular FormulaC10H8BrN5OS
Molecular Weight326.18 g/mol
Exact Mass324.96
IUPAC Name2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one
SMILESNc1nc2nc(C(Br)c3cccs3)[nH]c2c(=O)[nH]1
InChIInChI=1S/C10H8BrN5OS/c11-5(4-2-1-3-18-4)7-13-6-8(14-7)15-10(12)16-9(6)17/h1-3,5H,(H4,12,13,14,15,16,17)
InChIKeyBMCLDDFKBIHPCN-UHFFFAOYSA-N
XLogP1.77
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[amino(thiophen-2-yl)methyl]-7H-purin-6-amine
CID 114607939
2-amino-1,7-dihydropurin-6-one;anthracene-9,10-dione
CID 136626730
2-amino-8-(4-chlorophenyl)sulfanyl-1,7-dihydropurin-6-one
CID 135540455
2-amino-8-azido-1,7-dihydropurin-6-one
CID 135406871
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792
2-amino-8-(2-fluoro-4-hydroxyphenyl)-1,7-dihydropurin-6-one
CID 136751601
2-amino-8-(4-amino-2-methoxyphenyl)-1,7-dihydropurin-6-one
CID 136829863
2-amino-8-(1,1-dioxothian-2-yl)-1,7-dihydropurin-6-one
CID 136745618
2-amino-8-(3-fluoro-5-methylphenyl)-1,7-dihydropurin-6-one
CID 136843668
2-amino-8-(2-amino-4,4-dimethylpentyl)-1,7-dihydropurin-6-one
CID 136952842
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N,N-dimethylacetamide
CID 137225021
5-amino-2-selanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 173303618

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one (CID 136658013) is 2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one is Nc1nc2nc(C(Br)c3cccs3)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one?
The InChIKey is BMCLDDFKBIHPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5OS/c11-5(4-2-1-3-18-4)7-13-6-8(14-7)15-10(12)16-9(6)17/h1-3,5H,(H4,12,13,14,15,16,17).
What are the key properties of 2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one?
2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one has a molecular weight of 326.18 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[bromo(thiophen-2-yl)methyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 136658013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).