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

C16H28N5O6P — CID 87607118

IUPAC1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)C(C)OCCn1cnc2c(N)nc(OCCOC)nc21
InChIInChI=1S/C16H28N5O6P/c1-5-11(2)27-28(22,23)12(3)25-7-6-21-10-18-13-14(17)19-16(20-15(13)21)26-9-8-24-4/h10-12H,5-9H2,1-4H3,(H,22,23)(H2,17,19,20)
InChIKeyPWSQDLZZXSXJON-UHFFFAOYSA-N
MW417.40 g/mol
LogP1.80
Rot. Bonds12

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

1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid (PubChem CID 87607118) has the molecular formula C16H28N5O6P and a molecular weight of 417.40 g/mol. Its IUPAC name is 1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid
PubChem CID87607118
Molecular FormulaC16H28N5O6P
Molecular Weight417.40 g/mol
Exact Mass417.18
IUPAC Name1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)C(C)OCCn1cnc2c(N)nc(OCCOC)nc21
InChIInChI=1S/C16H28N5O6P/c1-5-11(2)27-28(22,23)12(3)25-7-6-21-10-18-13-14(17)19-16(20-15(13)21)26-9-8-24-4/h10-12H,5-9H2,1-4H3,(H,22,23)(H2,17,19,20)
InChIKeyPWSQDLZZXSXJON-UHFFFAOYSA-N
XLogP1.80
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 51.80
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
9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine
CID 141447965
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
CID 46196696
[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 68840552
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate
CID 162189077
8-methoxy-2-(2-methoxyethoxy)-9-methylpurin-6-amine
CID 143018174
2-[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]ethoxymethyl-(2,3-dimethylbutan-2-yloxy)phosphinic acid
CID 87608083
2-butoxy-9-[2-[4-(2-chloroethyl)phenoxy]ethyl]purin-6-amine
CID 23158497
[2-[2-(2,6-diaminopurin-9-yl)ethoxy]-4,4,4-trifluorobutan-2-yl]phosphonic acid
CID 70272477
2-[2-(6-aminopurin-9-yl)ethoxy]-2-diethylphosphanylacetic acid
CID 141002966

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid?
The IUPAC name of 1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid (CID 87607118) is 1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid.
What is the SMILES notation for 1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid?
The canonical SMILES for 1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid is CCC(C)OP(=O)(O)C(C)OCCn1cnc2c(N)nc(OCCOC)nc21.
What is the InChIKey of 1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid?
The InChIKey is PWSQDLZZXSXJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N5O6P/c1-5-11(2)27-28(22,23)12(3)25-7-6-21-10-18-13-14(17)19-16(20-15(13)21)26-9-8-24-4/h10-12H,5-9H2,1-4H3,(H,22,23)(H2,17,19,20).
What are the key properties of 1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid?
1-[2-[6-amino-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid has a molecular weight of 417.40 g/mol, XLogP of 1.80, 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-2-(2-methoxyethoxy)purin-9-yl]ethoxy]ethyl-butan-2-yloxyphosphinic acid is sourced from PubChem (CID 87607118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).