2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid

C17H29BrN5O6P — CID 87608083

IUPAC2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid
SMILESCOCCOc1nc(N)c2nc(Br)n(CCOCP(=O)(O)OC(C)(C)C(C)C)c2n1
InChIInChI=1S/C17H29BrN5O6P/c1-11(2)17(3,4)29-30(24,25)10-27-7-6-23-14-12(20-15(23)18)13(19)21-16(22-14)28-9-8-26-5/h11H,6-10H2,1-5H3,(H,24,25)(H2,19,21,22)
InChIKeyANYKYIFWOLMVRJ-UHFFFAOYSA-N
MW510.33 g/mol
LogP2.81
Rot. Bonds12

About 2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid

2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid (PubChem CID 87608083) has the molecular formula C17H29BrN5O6P and a molecular weight of 510.33 g/mol. Its IUPAC name is 2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid.

Molecular Properties

Compound Name2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid
PubChem CID87608083
Molecular FormulaC17H29BrN5O6P
Molecular Weight510.33 g/mol
Exact Mass509.10
IUPAC Name2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid
SMILESCOCCOc1nc(N)c2nc(Br)n(CCOCP(=O)(O)OC(C)(C)C(C)C)c2n1
InChIInChI=1S/C17H29BrN5O6P/c1-11(2)17(3,4)29-30(24,25)10-27-7-6-23-14-12(20-15(23)18)13(19)21-16(22-14)28-9-8-26-5/h11H,6-10H2,1-5H3,(H,24,25)(H2,19,21,22)
InChIKeyANYKYIFWOLMVRJ-UHFFFAOYSA-N
XLogP2.81
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.33
LogP ≤ 52.81
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-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid
CID 87621103
[1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid
CID 87621115
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
8-bromo-9-[(3-diethoxyphosphorylphenyl)methyl]-2-(2-methoxyethoxy)purin-6-amine
CID 86617440
1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid
CID 87607118
[6-amino-9-ethyl-2-(2-methoxyethoxy)purin-8-yl] 5-chloropentyl carbonate
CID 143018213
bis[2-[6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]purin-8-yl]propan-2-yl] carbonate
CID 141229366
9-[(3Z,5E)-5-(chloromethyl)-2-methylidenehepta-3,5-dienyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
CID 143428445
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid?
The IUPAC name of 2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid (CID 87608083) is 2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid.
What is the SMILES notation for 2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid?
The canonical SMILES for 2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid is COCCOc1nc(N)c2nc(Br)n(CCOCP(=O)(O)OC(C)(C)C(C)C)c2n1.
What is the InChIKey of 2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid?
The InChIKey is ANYKYIFWOLMVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN5O6P/c1-11(2)17(3,4)29-30(24,25)10-27-7-6-23-14-12(20-15(23)18)13(19)21-16(22-14)28-9-8-26-5/h11H,6-10H2,1-5H3,(H,24,25)(H2,19,21,22).
What are the key properties of 2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid?
2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid has a molecular weight of 510.33 g/mol, XLogP of 2.81, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid is sourced from PubChem (CID 87608083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).