[2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate

C22H21N4O5P — CID 155736883

IUPAC[2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(Cc4cccnc4)cc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C22H21N4O5P/c23-22-20(4-2-10-26(22)15-30-32(27,28)29)21-13-19(25-31-21)12-17-7-5-16(6-8-17)11-18-3-1-9-24-14-18/h1-10,13-14,23H,11-12,15H2,(H2,27,28,29)
InChIKeyPCBOLKRFYQAINW-UHFFFAOYSA-N
MW452.41 g/mol
LogP2.22
Rot. Bonds8

About [2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate

[2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (PubChem CID 155736883) has the molecular formula C22H21N4O5P and a molecular weight of 452.41 g/mol. Its IUPAC name is [2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
PubChem CID155736883
Molecular FormulaC22H21N4O5P
Molecular Weight452.41 g/mol
Exact Mass452.12
IUPAC Name[2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(Cc4cccnc4)cc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C22H21N4O5P/c23-22-20(4-2-10-26(22)15-30-32(27,28)29)21-13-19(25-31-21)12-17-7-5-16(6-8-17)11-18-3-1-9-24-14-18/h1-10,13-14,23H,11-12,15H2,(H2,27,28,29)
InChIKeyPCBOLKRFYQAINW-UHFFFAOYSA-N
XLogP2.22
TPSA138.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
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-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The IUPAC name of [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) is [2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is Nc1c(-c2cc(Cc3ccc(Cc4cccnc4)cc3)no2)ccc[n+]1COP(=O)([O-])O.
What is the InChIKey of [2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The InChIKey is PCBOLKRFYQAINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N4O5P/c23-22-20(4-2-10-26(22)15-30-32(27,28)29)21-13-19(25-31-21)12-17-7-5-16(6-8-17)11-18-3-1-9-24-14-18/h1-10,13-14,23H,11-12,15H2,(H2,27,28,29).
What are the key properties of [2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
[2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate has a molecular weight of 452.41 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[[4-(pyridin-3-ylmethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 155736883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).