[4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid

C24H38F2N4O9P2 — CID 178052304

About [4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid

[4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid (PubChem CID 178052304) has the molecular formula C24H38F2N4O9P2 and a molecular weight of 626.53 g/mol. Its IUPAC name is [4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: [4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid
• PubChem CID: 178052304
• Molecular Formula: C24H38F2N4O9P2
• Molecular Weight: 626.53 g/mol
• Exact Mass: 626.21
• IUPAC Name: [4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid
• SMILES: CCOP(=O)(O)CCCC(F)(F)C1=C(OP(OCCC#N)N(C(C)C)C(C)C)C(OC)[C@H](n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C24H38F2N4O9P2/c1-7-37-41(33,34)15-8-11-24(25,26)21-19(39-40(36-14-9-12-27)30(16(2)3)17(4)5)20(35-6)22(38-21)29-13-10-18(31)28-23(29)32/h10,13,16-17,20,22H,7-9,11,14-15H2,1-6H3,(H,33,34)(H,28,31,32)/t20?,22-,40?/m1/s1
• InChIKey: JKSWMMYIEDMWBQ-LPAJUTNUSA-N
• XLogP: 4.22
• TPSA: 165.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.53
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid?

The IUPAC name of [4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid (CID 178052304) is [4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid.

What is the SMILES notation for [4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid?

The canonical SMILES for [4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid is CCOP(=O)(O)CCCC(F)(F)C1=C(OP(OCCC#N)N(C(C)C)C(C)C)C(OC)[C@H](n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of [4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid?

The InChIKey is JKSWMMYIEDMWBQ-LPAJUTNUSA-N. The full InChI is InChI=1S/C24H38F2N4O9P2/c1-7-37-41(33,34)15-8-11-24(25,26)21-19(39-40(36-14-9-12-27)30(16(2)3)17(4)5)20(35-6)22(38-21)29-13-10-18(31)28-23(29)32/h10,13,16-17,20,22H,7-9,11,14-15H2,1-6H3,(H,33,34)(H,28,31,32)/t20?,22-,40?/m1/s1.

What are the key properties of [4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid?

[4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid has a molecular weight of 626.53 g/mol, XLogP of 4.22, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-5-yl]-4,4-difluorobutyl]-ethoxyphosphinic acid is sourced from PubChem (CID 178052304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).