[2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

C23H23N3O6P+ — CID 138682168

IUPAC[2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(OCc4ccccc4)cc3)no2)ccc[n+]1COP(=O)(O)O
InChIInChI=1S/C23H22N3O6P/c24-23-21(7-4-12-26(23)16-31-33(27,28)29)22-14-19(25-32-22)13-17-8-10-20(11-9-17)30-15-18-5-2-1-3-6-18/h1-12,14,24H,13,15-16H2,(H2,27,28,29)/p+1
InChIKeyBXAHPTPOALXQBD-UHFFFAOYSA-O
MW468.43 g/mol
LogP3.45
Rot. Bonds9

About [2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (PubChem CID 138682168) has the molecular formula C23H23N3O6P+ and a molecular weight of 468.43 g/mol. Its IUPAC name is [2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
PubChem CID138682168
Molecular FormulaC23H23N3O6P+
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name[2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(OCc4ccccc4)cc3)no2)ccc[n+]1COP(=O)(O)O
InChIInChI=1S/C23H22N3O6P/c24-23-21(7-4-12-26(23)16-31-33(27,28)29)22-14-19(25-32-22)13-17-8-10-20(11-9-17)30-15-18-5-2-1-3-6-18/h1-12,14,24H,13,15-16H2,(H2,27,28,29)/p+1
InChIKeyBXAHPTPOALXQBD-UHFFFAOYSA-O
XLogP3.45
TPSA131.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-[3-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 138720924
[2-amino-3-[3-[[4-[(2-fluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736614
[2-amino-3-[3-[[4-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736890
[2-amino-3-[3-[[4-[2-(3-azidophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 158417055
[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
[2-amino-3-[3-[(6-but-3-ynoxy-3-pyridinyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736846
[2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 155736883
[2-amino-3-[3-[[4-[2-(3-fluorophenyl)ethyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 159642090
[2-amino-3-[3-[[6-(cyclopropylmethoxy)-5-fluoro-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736957
[2-amino-3-[3-[[4-[(3,5-difluoro-2-methoxyanilino)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736670
[2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 155736870
[2-amino-3-[3-[[4-[[3-(methylsulfanylamino)phenyl]methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
CID 155736817

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate (CID 138682168) is [2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is Nc1c(-c2cc(Cc3ccc(OCc4ccccc4)cc3)no2)ccc[n+]1COP(=O)(O)O.
What is the InChIKey of [2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
The InChIKey is BXAHPTPOALXQBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N3O6P/c24-23-21(7-4-12-26(23)16-31-33(27,28)29)22-14-19(25-32-22)13-17-8-10-20(11-9-17)30-15-18-5-2-1-3-6-18/h1-12,14,24H,13,15-16H2,(H2,27,28,29)/p+1.
What are the key properties of [2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate?
[2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate has a molecular weight of 468.43 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 138682168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).