[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid

C17H22N5O5P — CID 24898727

IUPAC[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(C)(=O)O)c3)c2n1
InChIInChI=1S/C17H22N5O5P/c1-26-6-7-27-16-20-14(18)13-15(21-16)22(17(23)19-13)9-11-4-3-5-12(8-11)10-28(2,24)25/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,23)(H,24,25)(H2,18,20,21)
InChIKeyOAOANTOHVXRMPX-UHFFFAOYSA-N
MW407.37 g/mol
LogP1.18
Rot. Bonds8

About [3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid

[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid (PubChem CID 24898727) has the molecular formula C17H22N5O5P and a molecular weight of 407.37 g/mol. Its IUPAC name is [3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid.

Molecular Properties

Compound Name[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
PubChem CID24898727
Molecular FormulaC17H22N5O5P
Molecular Weight407.37 g/mol
Exact Mass407.14
IUPAC Name[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(C)(=O)O)c3)c2n1
InChIInChI=1S/C17H22N5O5P/c1-26-6-7-27-16-20-14(18)13-15(21-16)22(17(23)19-13)9-11-4-3-5-12(8-11)10-28(2,24)25/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,23)(H,24,25)(H2,18,20,21)
InChIKeyOAOANTOHVXRMPX-UHFFFAOYSA-N
XLogP1.18
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid?
The IUPAC name of [3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid (CID 24898727) is [3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid.
What is the SMILES notation for [3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid?
The canonical SMILES for [3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid is COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CP(C)(=O)O)c3)c2n1.
What is the InChIKey of [3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid?
The InChIKey is OAOANTOHVXRMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N5O5P/c1-26-6-7-27-16-20-14(18)13-15(21-16)22(17(23)19-13)9-11-4-3-5-12(8-11)10-28(2,24)25/h3-5,8H,6-7,9-10H2,1-2H3,(H,19,23)(H,24,25)(H2,18,20,21).
What are the key properties of [3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid?
[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid has a molecular weight of 407.37 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid is sourced from PubChem (CID 24898727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).