1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid

C16H27BrN5O6P — CID 87621103

IUPAC1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)C(C)OCCn1c(Br)nc2c(N)nc(OCCOC)nc21
InChIInChI=1S/C16H27BrN5O6P/c1-5-10(2)28-29(23,24)11(3)26-7-6-22-14-12(19-15(22)17)13(18)20-16(21-14)27-9-8-25-4/h10-11H,5-9H2,1-4H3,(H,23,24)(H2,18,20,21)
InChIKeyWRNKQMUHKJWYRC-UHFFFAOYSA-N
MW496.30 g/mol
LogP2.56
Rot. Bonds12

About 1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid

1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid (PubChem CID 87621103) has the molecular formula C16H27BrN5O6P and a molecular weight of 496.30 g/mol. Its IUPAC name is 1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid
PubChem CID87621103
Molecular FormulaC16H27BrN5O6P
Molecular Weight496.30 g/mol
Exact Mass495.09
IUPAC Name1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)C(C)OCCn1c(Br)nc2c(N)nc(OCCOC)nc21
InChIInChI=1S/C16H27BrN5O6P/c1-5-10(2)28-29(23,24)11(3)26-7-6-22-14-12(19-15(22)17)13(18)20-16(21-14)27-9-8-25-4/h10-11H,5-9H2,1-4H3,(H,23,24)(H2,18,20,21)
InChIKeyWRNKQMUHKJWYRC-UHFFFAOYSA-N
XLogP2.56
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.30
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid
CID 87607118
[1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid
CID 87621115
2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid
CID 87608083
8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine
CID 86617440
methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate
CID 23079486
8-methoxy-2-(2-methoxyethoxy)-9-methylpurin-6-amine
CID 143018174
[6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate
CID 143018213
4-[(6-amino-8-bromo-2-butoxypurin-9-yl)methyl]piperidine-1-carboxylic acid
CID 143428565
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine
CID 18440482
9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
CID 143428445
[1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid
CID 68844152

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid?
The IUPAC name of 1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid (CID 87621103) is 1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid.
What is the SMILES notation for 1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid?
The canonical SMILES for 1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid is CCC(C)OP(=O)(O)C(C)OCCn1c(Br)nc2c(N)nc(OCCOC)nc21.
What is the InChIKey of 1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid?
The InChIKey is WRNKQMUHKJWYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN5O6P/c1-5-10(2)28-29(23,24)11(3)26-7-6-22-14-12(19-15(22)17)13(18)20-16(21-14)27-9-8-25-4/h10-11H,5-9H2,1-4H3,(H,23,24)(H2,18,20,21).
What are the key properties of 1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid?
1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid has a molecular weight of 496.30 g/mol, XLogP of 2.56, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid is sourced from PubChem (CID 87621103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).