[1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid

C18H24N5O8P — CID 68844152

IUPAC[1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(CCOC(COc3ccccc3)P(=O)(O)O)c2n1
InChIInChI=1S/C18H24N5O8P/c1-28-9-10-30-17-21-15(19)14-16(22-17)23(18(24)20-14)7-8-29-13(32(25,26)27)11-31-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,20,24)(H2,19,21,22)(H2,25,26,27)
InChIKeyFXDWBPQSEGUQEO-UHFFFAOYSA-N
MW469.39 g/mol
LogP0.33
Rot. Bonds12

About [1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid

[1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid (PubChem CID 68844152) has the molecular formula C18H24N5O8P and a molecular weight of 469.39 g/mol. Its IUPAC name is [1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid
PubChem CID68844152
Molecular FormulaC18H24N5O8P
Molecular Weight469.39 g/mol
Exact Mass469.14
IUPAC Name[1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(CCOC(COc3ccccc3)P(=O)(O)O)c2n1
InChIInChI=1S/C18H24N5O8P/c1-28-9-10-30-17-21-15(19)14-16(22-17)23(18(24)20-14)7-8-29-13(32(25,26)27)11-31-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,20,24)(H2,19,21,22)(H2,25,26,27)
InChIKeyFXDWBPQSEGUQEO-UHFFFAOYSA-N
XLogP0.33
TPSA184.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 50.33
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid?
The IUPAC name of [1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid (CID 68844152) is [1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid.
What is the SMILES notation for [1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid?
The canonical SMILES for [1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid is COCCOc1nc(N)c2[nH]c(=O)n(CCOC(COc3ccccc3)P(=O)(O)O)c2n1.
What is the InChIKey of [1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid?
The InChIKey is FXDWBPQSEGUQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O8P/c1-28-9-10-30-17-21-15(19)14-16(22-17)23(18(24)20-14)7-8-29-13(32(25,26)27)11-31-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,20,24)(H2,19,21,22)(H2,25,26,27).
What are the key properties of [1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid?
[1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid has a molecular weight of 469.39 g/mol, XLogP of 0.33, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid is sourced from PubChem (CID 68844152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).