S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C22H36ClFN3O8PS — CID 123748150

About S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 123748150) has the molecular formula C22H36ClFN3O8PS and a molecular weight of 588.04 g/mol. Its IUPAC name is S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 123748150
• Molecular Formula: C22H36ClFN3O8PS
• Molecular Weight: 588.04 g/mol
• Exact Mass: 587.16
• IUPAC Name: S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: CC(COC(C)C)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1CC(F)(Cl)C(n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C22H36ClFN3O8PS/c1-14(2)32-12-15(3)26-36(31,33-9-10-37-19(29)21(4,5)6)34-13-16-11-22(23,24)18(35-16)27-8-7-17(28)25-20(27)30/h7-8,14-16,18H,9-13H2,1-6H3,(H,26,31)(H,25,28,30)
• InChIKey: IQMNUWLIHHCMDU-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.04
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 123748150) is S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CC(COC(C)C)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1CC(F)(Cl)C(n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The InChIKey is IQMNUWLIHHCMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClFN3O8PS/c1-14(2)32-12-15(3)26-36(31,33-9-10-37-19(29)21(4,5)6)34-13-16-11-22(23,24)18(35-16)27-8-7-17(28)25-20(27)30/h7-8,14-16,18H,9-13H2,1-6H3,(H,26,31)(H,25,28,30).

What are the key properties of S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 588.04 g/mol, XLogP of 3.58, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 123748150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).