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

C22H31BrN5O6P — CID 87621115

IUPAC[1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)C(Cc1ccccc1)OCCn1c(Br)nc2c(N)nc(OCCOC)nc21
InChIInChI=1S/C22H31BrN5O6P/c1-4-15(2)34-35(29,30)17(14-16-8-6-5-7-9-16)32-11-10-28-20-18(25-21(28)23)19(24)26-22(27-20)33-13-12-31-3/h5-9,15,17H,4,10-14H2,1-3H3,(H,29,30)(H2,24,26,27)
InChIKeyCBAABBAZJMARJL-UHFFFAOYSA-N
MW572.40 g/mol
LogP3.78
Rot. Bonds14

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

[1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid (PubChem CID 87621115) has the molecular formula C22H31BrN5O6P and a molecular weight of 572.40 g/mol. Its IUPAC name is [1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name[1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid
PubChem CID87621115
Molecular FormulaC22H31BrN5O6P
Molecular Weight572.40 g/mol
Exact Mass571.12
IUPAC Name[1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)C(Cc1ccccc1)OCCn1c(Br)nc2c(N)nc(OCCOC)nc21
InChIInChI=1S/C22H31BrN5O6P/c1-4-15(2)34-35(29,30)17(14-16-8-6-5-7-9-16)32-11-10-28-20-18(25-21(28)23)19(24)26-22(27-20)33-13-12-31-3/h5-9,15,17H,4,10-14H2,1-3H3,(H,29,30)(H2,24,26,27)
InChIKeyCBAABBAZJMARJL-UHFFFAOYSA-N
XLogP3.78
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.40
LogP ≤ 53.78
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-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid
CID 87607118
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
2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid
CID 87608083
8-bromo-9-ethyl-2-(3-phenylpropoxy)purin-6-amine
CID 18440482
[1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid
CID 68844152
9-benzyl-8-bromo-2-methoxypurin-6-amine
CID 11099680
9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine
CID 71154032
8-bromo-9-hept-4-enyl-2-(2-phenylethoxy)purin-6-amine
CID 69337041
8-bromo-2-(3-phenylpropoxy)-9-prop-2-ynylpurin-6-amine
CID 18440490
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299

Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid?
The IUPAC name of [1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid (CID 87621115) is [1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid.
What is the SMILES notation for [1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid?
The canonical SMILES for [1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid is CCC(C)OP(=O)(O)C(Cc1ccccc1)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]-2-phenylethyl]-butan-2-yloxyphosphinic acid?
The InChIKey is CBAABBAZJMARJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN5O6P/c1-4-15(2)34-35(29,30)17(14-16-8-6-5-7-9-16)32-11-10-28-20-18(25-21(28)23)19(24)26-22(27-20)33-13-12-31-3/h5-9,15,17H,4,10-14H2,1-3H3,(H,29,30)(H2,24,26,27).
What are the key properties of [1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid?
[1-[2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxy]-2-phenylethyl]-butan-2-yloxyphosphinic acid has a molecular weight of 572.40 g/mol, XLogP of 3.78, 14 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]-2-phenylethyl]-butan-2-yloxyphosphinic acid is sourced from PubChem (CID 87621115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).