4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one

C22H28F2N4O8P+ — CID 123810035

About 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one

4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one (PubChem CID 123810035) has the molecular formula C22H28F2N4O8P+ and a molecular weight of 545.46 g/mol. Its IUPAC name is 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one
• PubChem CID: 123810035
• Molecular Formula: C22H28F2N4O8P+
• Molecular Weight: 545.46 g/mol
• Exact Mass: 545.16
• IUPAC Name: 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one
• SMILES: CC1(C)CC(NP(=O)(OCC2OC([N+]3(C)C=CC(N)=NC3=O)C(F)(F)C2O)Oc2ccccc2)C(=O)O1
• InChI: InChI=1S/C22H27F2N4O8P/c1-21(2)11-14(18(30)35-21)27-37(32,36-13-7-5-4-6-8-13)33-12-15-17(29)22(23,24)19(34-15)28(3)10-9-16(25)26-20(28)31/h4-10,14-15,17,19,29H,11-12H2,1-3H3,(H2-,25,26,27,31,32)/p+1
• InChIKey: OFPLSQLMEYPJJE-UHFFFAOYSA-O
• XLogP: 2.05
• TPSA: 158.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one?

The IUPAC name of 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one (CID 123810035) is 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one.

What is the SMILES notation for 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one?

The canonical SMILES for 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one is CC1(C)CC(NP(=O)(OCC2OC([N+]3(C)C=CC(N)=NC3=O)C(F)(F)C2O)Oc2ccccc2)C(=O)O1.

What is the InChIKey of 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one?

The InChIKey is OFPLSQLMEYPJJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27F2N4O8P/c1-21(2)11-14(18(30)35-21)27-37(32,36-13-7-5-4-6-8-13)33-12-15-17(29)22(23,24)19(34-15)28(3)10-9-16(25)26-20(28)31/h4-10,14-15,17,19,29H,11-12H2,1-3H3,(H2-,25,26,27,31,32)/p+1.

What are the key properties of 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one?

4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one has a molecular weight of 545.46 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]-1-methylpyrimidin-1-ium-2-one is sourced from PubChem (CID 123810035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).