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

C27H48N4O9P2 — CID 178052223

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

3-[[(2R,5R)-2-(4-diethoxyphosphoryl-2-methylbutan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 178052223) has the molecular formula C27H48N4O9P2 and a molecular weight of 634.65 g/mol. Its IUPAC name is 3-[[(2R,5R)-2-(4-diethoxyphosphoryl-2-methylbutan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,5R)-2-(4-diethoxyphosphoryl-2-methylbutan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 178052223
• Molecular Formula: C27H48N4O9P2
• Molecular Weight: 634.65 g/mol
• Exact Mass: 634.29
• IUPAC Name: 3-[[(2R,5R)-2-(4-diethoxyphosphoryl-2-methylbutan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: CCOP(=O)(CCC(C)(C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)C1OP(OCCC#N)N(C(C)C)C(C)C)OCC
• InChI: InChI=1S/C27H48N4O9P2/c1-10-37-42(34,38-11-2)18-14-27(7,8)24-22(40-41(36-17-12-15-28)31(19(3)4)20(5)6)23(35-9)25(39-24)30-16-13-21(32)29-26(30)33/h13,16,19-20,22-25H,10-12,14,17-18H2,1-9H3,(H,29,32,33)/t22?,23?,24-,25+,41?/m0/s1
• InChIKey: AHEITLMKCNKSFD-SXUAUNGWSA-N
• XLogP: 4.79
• TPSA: 154.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.65
LogP ≤ 5	4.79
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,5R)-2-(4-diethoxyphosphoryl-2-methylbutan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,5R)-2-(4-diethoxyphosphoryl-2-methylbutan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 178052223) is 3-[[(2R,5R)-2-(4-diethoxyphosphoryl-2-methylbutan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

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

The canonical SMILES for 3-[[(2R,5R)-2-(4-diethoxyphosphoryl-2-methylbutan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CCOP(=O)(CCC(C)(C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)C1OP(OCCC#N)N(C(C)C)C(C)C)OCC.

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

The InChIKey is AHEITLMKCNKSFD-SXUAUNGWSA-N. The full InChI is InChI=1S/C27H48N4O9P2/c1-10-37-42(34,38-11-2)18-14-27(7,8)24-22(40-41(36-17-12-15-28)31(19(3)4)20(5)6)23(35-9)25(39-24)30-16-13-21(32)29-26(30)33/h13,16,19-20,22-25H,10-12,14,17-18H2,1-9H3,(H,29,32,33)/t22?,23?,24-,25+,41?/m0/s1.

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

3-[[(2R,5R)-2-(4-diethoxyphosphoryl-2-methylbutan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 634.65 g/mol, XLogP of 4.79, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,5R)-2-(4-diethoxyphosphoryl-2-methylbutan-2-yl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 178052223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).