2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium

C10H15BrN5OS+ — CID 149091629

IUPAC2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium
SMILESC[S+](C)CCOCn1cnc2c(Br)nc(N)nc21
InChIInChI=1S/C10H15BrN5OS/c1-18(2)4-3-17-6-16-5-13-7-8(11)14-10(12)15-9(7)16/h5H,3-4,6H2,1-2H3,(H2,12,14,15)/q+1
InChIKeyQSMNNONYPRXCPL-UHFFFAOYSA-N
MW333.24 g/mol
LogP1.02
Rot. Bonds5

About 2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium

2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium (PubChem CID 149091629) has the molecular formula C10H15BrN5OS+ and a molecular weight of 333.24 g/mol. Its IUPAC name is 2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium.

Molecular Properties

Compound Name2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium
PubChem CID149091629
Molecular FormulaC10H15BrN5OS+
Molecular Weight333.24 g/mol
Exact Mass332.02
IUPAC Name2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium
SMILESC[S+](C)CCOCn1cnc2c(Br)nc(N)nc21
InChIInChI=1S/C10H15BrN5OS/c1-18(2)4-3-17-6-16-5-13-7-8(11)14-10(12)15-9(7)16/h5H,3-4,6H2,1-2H3,(H2,12,14,15)/q+1
InChIKeyQSMNNONYPRXCPL-UHFFFAOYSA-N
XLogP1.02
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-6-hydrazinylpurin-9-yl)methoxy]ethanol
CID 67801467
6-bromo-9-[(3-chloro-4,5,6-trimethoxy-2-pyridinyl)methyl]purin-2-amine
CID 89338096
9-[(4-amino-3,5-dimethyl-2-pyridinyl)methyl]-6-bromopurin-2-amine
CID 163877048
6-bromo-9-[(3,4,5-trimethyl-2-pyridinyl)methyl]purin-2-amine;ethane
CID 143429632
6-bromo-9-[(3,4,5-trimethoxy-2-methylphenyl)methyl]purin-2-amine;ethane
CID 143021258
6-bromo-9-[(5-methoxy-4,6-dimethyl-3-pyridinyl)methyl]purin-2-amine;methanol
CID 143429711
2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol
CID 14035870
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
6-bromo-9-[(3,5-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium-2-yl)methyl]purin-2-amine
CID 58742158
2-[[4-(bromomethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium
CID 153397614
2-[2-(2,6-diaminopurin-9-yl)ethoxy]ethanol
CID 143078293
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium?
The IUPAC name of 2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium (CID 149091629) is 2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium.
What is the SMILES notation for 2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium?
The canonical SMILES for 2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium is C[S+](C)CCOCn1cnc2c(Br)nc(N)nc21.
What is the InChIKey of 2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium?
The InChIKey is QSMNNONYPRXCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN5OS/c1-18(2)4-3-17-6-16-5-13-7-8(11)14-10(12)15-9(7)16/h5H,3-4,6H2,1-2H3,(H2,12,14,15)/q+1.
What are the key properties of 2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium?
2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium has a molecular weight of 333.24 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-bromopurin-9-yl)methoxy]ethyl-dimethylsulfanium is sourced from PubChem (CID 149091629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).