[2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

C25H28N4O6P+ — CID 155736580

IUPAC[2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESCC(C)(COc1ccc(Cc2cc(-c3ccc[n+](COP(=O)(O)O)c3N)on2)cn1)c1ccccc1
InChIInChI=1S/C25H27N4O6P/c1-25(2,19-7-4-3-5-8-19)16-33-23-11-10-18(15-27-23)13-20-14-22(35-28-20)21-9-6-12-29(24(21)26)17-34-36(30,31)32/h3-12,14-15,26H,13,16-17H2,1-2H3,(H2,30,31,32)/p+1
InChIKeyGKUQKGUMJALKBJ-UHFFFAOYSA-O
MW511.50 g/mol
LogP3.62
Rot. Bonds10

About [2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (PubChem CID 155736580) has the molecular formula C25H28N4O6P+ and a molecular weight of 511.50 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
PubChem CID155736580
Molecular FormulaC25H28N4O6P+
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name[2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESCC(C)(COc1ccc(Cc2cc(-c3ccc[n+](COP(=O)(O)O)c3N)on2)cn1)c1ccccc1
InChIInChI=1S/C25H27N4O6P/c1-25(2,19-7-4-3-5-8-19)16-33-23-11-10-18(15-27-23)13-20-14-22(35-28-20)21-9-6-12-29(24(21)26)17-34-36(30,31)32/h3-12,14-15,26H,13,16-17H2,1-2H3,(H2,30,31,32)/p+1
InChIKeyGKUQKGUMJALKBJ-UHFFFAOYSA-O
XLogP3.62
TPSA144.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (CID 155736580) is [2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is CC(C)(COc1ccc(Cc2cc(-c3ccc[n+](COP(=O)(O)O)c3N)on2)cn1)c1ccccc1.
What is the InChIKey of [2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The InChIKey is GKUQKGUMJALKBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N4O6P/c1-25(2,19-7-4-3-5-8-19)16-33-23-11-10-18(15-27-23)13-20-14-22(35-28-20)21-9-6-12-29(24(21)26)17-34-36(30,31)32/h3-12,14-15,26H,13,16-17H2,1-2H3,(H2,30,31,32)/p+1.
What are the key properties of [2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
[2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate has a molecular weight of 511.50 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[[6-(2-methyl-2-phenylpropoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155736580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).