[2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

C19H22N7O6P — CID 170220972

About [2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate

[2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 170220972) has the molecular formula C19H22N7O6P and a molecular weight of 475.40 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 170220972
• Molecular Formula: C19H22N7O6P
• Molecular Weight: 475.40 g/mol
• Exact Mass: 475.14
• IUPAC Name: [2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate
• SMILES: NC1C(c2cc(Cc3ccc(OCCn4cncn4)nc3)no2)=CC=CN1COP(=O)(O)O
• InChI: InChI=1S/C19H22N7O6P/c20-19-16(2-1-5-25(19)13-31-33(27,28)29)17-9-15(24-32-17)8-14-3-4-18(22-10-14)30-7-6-26-12-21-11-23-26/h1-5,9-12,19H,6-8,13,20H2,(H2,27,28,29)
• InChIKey: QMQGIMXGWMMLIB-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 174.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.40
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate (CID 170220972) is [2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is NC1C(c2cc(Cc3ccc(OCCn4cncn4)nc3)no2)=CC=CN1COP(=O)(O)O.

What is the InChIKey of [2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

The InChIKey is QMQGIMXGWMMLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N7O6P/c20-19-16(2-1-5-25(19)13-31-33(27,28)29)17-9-15(24-32-17)8-14-3-4-18(22-10-14)30-7-6-26-12-21-11-23-26/h1-5,9-12,19H,6-8,13,20H2,(H2,27,28,29).

What are the key properties of [2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate?

[2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 475.40 g/mol, XLogP of 0.90, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-[3-[[6-[2-(1,2,4-triazol-1-yl)ethoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]-2H-pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 170220972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).