[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate

C23H24FN6O9P — CID 156761902

About [[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate

[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 156761902) has the molecular formula C23H24FN6O9P and a molecular weight of 578.45 g/mol. Its IUPAC name is [[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 156761902
• Molecular Formula: C23H24FN6O9P
• Molecular Weight: 578.45 g/mol
• Exact Mass: 578.13
• IUPAC Name: [[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: CC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)OCOC(=O)OC(C)C)c3)c3onc(N)c23)c(F)cc1N
• InChI: InChI=1S/C23H24FN6O9P/c1-11(2)38-23(32)35-10-37-40(33,34)36-9-30-8-13(6-28-30)16-7-27-20(19-21(16)39-29-22(19)26)15-4-14(12(3)31)18(25)5-17(15)24/h4-8,11H,9-10,25H2,1-3H3,(H2,26,29)(H,33,34)
• InChIKey: YJVHXUXWPVQSKB-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 217.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.45
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate (CID 156761902) is [[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate is CC(=O)c1cc(-c2ncc(-c3cnn(COP(=O)(O)OCOC(=O)OC(C)C)c3)c3onc(N)c23)c(F)cc1N.

What is the InChIKey of [[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is YJVHXUXWPVQSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN6O9P/c1-11(2)38-23(32)35-10-37-40(33,34)36-9-30-8-13(6-28-30)16-7-27-20(19-21(16)39-29-22(19)26)15-4-14(12(3)31)18(25)5-17(15)24/h4-8,11H,9-10,25H2,1-3H3,(H2,26,29)(H,33,34).

What are the key properties of [[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate?

[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 578.45 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 156761902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).