1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione

C35H63FN3O10PS2 — CID 159184781

About 1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione

1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 159184781) has the molecular formula C35H63FN3O10PS2 and a molecular weight of 801.01 g/mol. Its IUPAC name is 1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 159184781
• Molecular Formula: C35H63FN3O10PS2
• Molecular Weight: 801.01 g/mol
• Exact Mass: 800.37
• IUPAC Name: 1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
• SMILES: [2H]CC1OC(n2ccc(=O)[nH]c2=O)C(F)C1OP(OCCCCSSC(C)(C)CCC(=O)CCCOCCOCCOCCOC)N(C(C)C)C(C)C
• InChI: InChI=1S/C35H63FN3O10PS2/c1-26(2)39(27(3)4)50(49-32-28(5)48-33(31(32)36)38-16-14-30(41)37-34(38)42)47-18-9-10-25-51-52-35(6,7)15-13-29(40)12-11-17-44-21-22-46-24-23-45-20-19-43-8/h14,16,26-28,31-33H,9-13,15,17-25H2,1-8H3,(H,37,41,42)/i5D
• InChIKey: MZVGGKQYHNFKLU-UICOGKGYSA-N
• XLogP: 6.31
• TPSA: 139.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.01
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione (CID 159184781) is 1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione is [2H]CC1OC(n2ccc(=O)[nH]c2=O)C(F)C1OP(OCCCCSSC(C)(C)CCC(=O)CCCOCCOCCOCCOC)N(C(C)C)C(C)C.

What is the InChIKey of 1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is MZVGGKQYHNFKLU-UICOGKGYSA-N. The full InChI is InChI=1S/C35H63FN3O10PS2/c1-26(2)39(27(3)4)50(49-32-28(5)48-33(31(32)36)38-16-14-30(41)37-34(38)42)47-18-9-10-25-51-52-35(6,7)15-13-29(40)12-11-17-44-21-22-46-24-23-45-20-19-43-8/h14,16,26-28,31-33H,9-13,15,17-25H2,1-8H3,(H,37,41,42)/i5D.

What are the key properties of 1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione?

1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 801.01 g/mol, XLogP of 6.31, 31 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-[4-[[8-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methyl-5-oxooctan-2-yl]disulfanyl]butoxy]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 159184781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).