[2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate

C21H23N5O6PS+ — CID 170220721

About [2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate

[2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate (PubChem CID 170220721) has the molecular formula C21H23N5O6PS+ and a molecular weight of 504.49 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
• PubChem CID: 170220721
• Molecular Formula: C21H23N5O6PS+
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.11
• IUPAC Name: [2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
• SMILES: COP(=O)(O)OC[n+]1cccc(-c2cc(Cc3ccc(OCc4nc(C)cs4)nc3)no2)c1N
• InChI: InChI=1S/C21H22N5O6PS/c1-14-12-34-20(24-14)11-30-19-6-5-15(10-23-19)8-16-9-18(32-25-16)17-4-3-7-26(21(17)22)13-31-33(27,28)29-2/h3-7,9-10,12,22H,8,11,13H2,1-2H3,(H,27,28)/p+1
• InChIKey: QLBNCCCVGSREMZ-UHFFFAOYSA-O
• XLogP: 3.26
• TPSA: 146.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate (CID 170220721) is [2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate.

What is the SMILES notation for [2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate?

The canonical SMILES for [2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OC[n+]1cccc(-c2cc(Cc3ccc(OCc4nc(C)cs4)nc3)no2)c1N.

What is the InChIKey of [2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate?

The InChIKey is QLBNCCCVGSREMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N5O6PS/c1-14-12-34-20(24-14)11-30-19-6-5-15(10-23-19)8-16-9-18(32-25-16)17-4-3-7-26(21(17)22)13-31-33(27,28)29-2/h3-7,9-10,12,22H,8,11,13H2,1-2H3,(H,27,28)/p+1.

What are the key properties of [2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate?

[2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate has a molecular weight of 504.49 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 170220721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).