4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one

C22H32FN4O8P — CID 123347221

About 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one (PubChem CID 123347221) has the molecular formula C22H32FN4O8P and a molecular weight of 530.49 g/mol. Its IUPAC name is 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one
• PubChem CID: 123347221
• Molecular Formula: C22H32FN4O8P
• Molecular Weight: 530.49 g/mol
• Exact Mass: 530.19
• IUPAC Name: 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one
• SMILES: CC=CC(=CC)OP(=O)(NC1CC(C)(C)OC1=O)OCC1OC(n2ccc(N)nc2=O)C(C)(F)C1O
• InChI: InChI=1S/C22H32FN4O8P/c1-6-8-13(7-2)35-36(31,26-14-11-21(3,4)34-18(14)29)32-12-15-17(28)22(5,23)19(33-15)27-10-9-16(24)25-20(27)30/h6-10,14-15,17,19,28H,11-12H2,1-5H3,(H,26,31)(H2,24,25,30)
• InChIKey: SZZQNIPYTOIEAV-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one (CID 123347221) is 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one is CC=CC(=CC)OP(=O)(NC1CC(C)(C)OC1=O)OCC1OC(n2ccc(N)nc2=O)C(C)(F)C1O.

What is the InChIKey of 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one?

The InChIKey is SZZQNIPYTOIEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN4O8P/c1-6-8-13(7-2)35-36(31,26-14-11-21(3,4)34-18(14)29)32-12-15-17(28)22(5,23)19(33-15)27-10-9-16(24)25-20(27)30/h6-10,14-15,17,19,28H,11-12H2,1-5H3,(H,26,31)(H2,24,25,30).

What are the key properties of 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one?

4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 530.49 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[5-[[[(5,5-dimethyl-2-oxooxolan-3-yl)amino]-hexa-2,4-dien-3-yloxyphosphoryl]oxymethyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 123347221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).