1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione

C31H48FN2O4PS2 — CID 157491799

About 1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione

1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 157491799) has the molecular formula C31H48FN2O4PS2 and a molecular weight of 627.85 g/mol. Its IUPAC name is 1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 157491799
• Molecular Formula: C31H48FN2O4PS2
• Molecular Weight: 627.85 g/mol
• Exact Mass: 627.28
• IUPAC Name: 1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
• SMILES: [2H]CC1OC(n2ccc(=O)[nH]c2=O)C(F)C1CP(OCCc1ccccc1SSC(C)(C)CCC)C(C(C)C)C(C)C
• InChI: InChI=1S/C31H48FN2O4PS2/c1-9-16-31(7,8)41-40-25-13-11-10-12-23(25)15-18-37-39(28(20(2)3)21(4)5)19-24-22(6)38-29(27(24)32)34-17-14-26(35)33-30(34)36/h10-14,17,20-22,24,27-29H,9,15-16,18-19H2,1-8H3,(H,33,35,36)/i6D
• InChIKey: QYMZEMJJLHHCRZ-RAMDWTOOSA-N
• XLogP: 8.06
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.85
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione (CID 157491799) is 1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione is [2H]CC1OC(n2ccc(=O)[nH]c2=O)C(F)C1CP(OCCc1ccccc1SSC(C)(C)CCC)C(C(C)C)C(C)C.

What is the InChIKey of 1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is QYMZEMJJLHHCRZ-RAMDWTOOSA-N. The full InChI is InChI=1S/C31H48FN2O4PS2/c1-9-16-31(7,8)41-40-25-13-11-10-12-23(25)15-18-37-39(28(20(2)3)21(4)5)19-24-22(6)38-29(27(24)32)34-17-14-26(35)33-30(34)36/h10-14,17,20-22,24,27-29H,9,15-16,18-19H2,1-8H3,(H,33,35,36)/i6D.

What are the key properties of 1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 627.85 g/mol, XLogP of 8.06, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(deuteriomethyl)-4-[[2,4-dimethylpentan-3-yl-[2-[2-(2-methylpentan-2-yldisulfanyl)phenyl]ethoxy]phosphanyl]methyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 157491799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).