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

C26H42F2N4O9P2 — CID 178052147

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

3-[[(2R)-5-(4-diethoxyphosphoryl-3,3-difluorobutyl)-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 178052147) has the molecular formula C26H42F2N4O9P2 and a molecular weight of 654.58 g/mol. Its IUPAC name is 3-[[(2R)-5-(4-diethoxyphosphoryl-3,3-difluorobutyl)-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R)-5-(4-diethoxyphosphoryl-3,3-difluorobutyl)-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 178052147
• Molecular Formula: C26H42F2N4O9P2
• Molecular Weight: 654.58 g/mol
• Exact Mass: 654.24
• IUPAC Name: 3-[[(2R)-5-(4-diethoxyphosphoryl-3,3-difluorobutyl)-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: CCOP(=O)(CC(F)(F)CCC1=C(OP(OCCC#N)N(C(C)C)C(C)C)C(OC)[C@H](n2ccc(=O)[nH]c2=O)O1)OCC
• InChI: InChI=1S/C26H42F2N4O9P2/c1-8-38-43(35,39-9-2)17-26(27,28)13-11-20-22(41-42(37-16-10-14-29)32(18(3)4)19(5)6)23(36-7)24(40-20)31-15-12-21(33)30-25(31)34/h12,15,18-19,23-24H,8-11,13,16-17H2,1-7H3,(H,30,33,34)/t23?,24-,42?/m1/s1
• InChIKey: KKOZDDQDXSMNLK-PCXDKYECSA-N
• XLogP: 5.27
• TPSA: 154.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 3-[[(2R)-5-(4-diethoxyphosphoryl-3,3-difluorobutyl)-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 178052147) is 3-[[(2R)-5-(4-diethoxyphosphoryl-3,3-difluorobutyl)-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

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

The canonical SMILES for 3-[[(2R)-5-(4-diethoxyphosphoryl-3,3-difluorobutyl)-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CCOP(=O)(CC(F)(F)CCC1=C(OP(OCCC#N)N(C(C)C)C(C)C)C(OC)[C@H](n2ccc(=O)[nH]c2=O)O1)OCC.

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

The InChIKey is KKOZDDQDXSMNLK-PCXDKYECSA-N. The full InChI is InChI=1S/C26H42F2N4O9P2/c1-8-38-43(35,39-9-2)17-26(27,28)13-11-20-22(41-42(37-16-10-14-29)32(18(3)4)19(5)6)23(36-7)24(40-20)31-15-12-21(33)30-25(31)34/h12,15,18-19,23-24H,8-11,13,16-17H2,1-7H3,(H,30,33,34)/t23?,24-,42?/m1/s1.

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

3-[[(2R)-5-(4-diethoxyphosphoryl-3,3-difluorobutyl)-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 654.58 g/mol, XLogP of 5.27, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-5-(4-diethoxyphosphoryl-3,3-difluorobutyl)-2-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2,3-dihydrofuran-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 178052147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).