4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate

C83H145N4O16P — CID 156662957

About 4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate

4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate (PubChem CID 156662957) has the molecular formula C83H145N4O16P and a molecular weight of 1486.06 g/mol. Its IUPAC name is 4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate
• PubChem CID: 156662957
• Molecular Formula: C83H145N4O16P
• Molecular Weight: 1486.06 g/mol
• Exact Mass: 1485.04
• IUPAC Name: 4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate
• SMILES: CCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(C)CCOC(=O)CCC(=O)OCCOP(=O)(OCCC#N)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C83H145N4O16P/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-59-95-74-66-72(67-75(96-60-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)80(74)99-61-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)82(92)86(5)58-63-97-78(89)55-56-79(90)98-64-65-101-104(94,100-62-54-57-84)103-73-68-77(102-76(73)70-88)87-69-71(4)81(91)85-83(87)93/h66-67,69,73,76-77,88H,6-56,58-65,68,70H2,1-5H3,(H,85,91,93)/t73?,76-,77-,104?/m1/s1
• InChIKey: XXPZZHVYCJKDBE-PXRZBLPLSA-N
• XLogP: 21.12
• TPSA: 253.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 72
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1486.06
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate?

The IUPAC name of 4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate (CID 156662957) is 4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate.

What is the SMILES notation for 4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate?

The canonical SMILES for 4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)N(C)CCOC(=O)CCC(=O)OCCOP(=O)(OCCC#N)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate?

The InChIKey is XXPZZHVYCJKDBE-PXRZBLPLSA-N. The full InChI is InChI=1S/C83H145N4O16P/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-59-95-74-66-72(67-75(96-60-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)80(74)99-61-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)82(92)86(5)58-63-97-78(89)55-56-79(90)98-64-65-101-104(94,100-62-54-57-84)103-73-68-77(102-76(73)70-88)87-69-71(4)81(91)85-83(87)93/h66-67,69,73,76-77,88H,6-56,58-65,68,70H2,1-5H3,(H,85,91,93)/t73?,76-,77-,104?/m1/s1.

What are the key properties of 4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate?

4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate has a molecular weight of 1486.06 g/mol, XLogP of 21.12, 72 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[2-cyanoethoxy-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate is sourced from PubChem (CID 156662957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).