2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate

C24H41N4O9PS — CID 178051971

About 2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate

2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate (PubChem CID 178051971) has the molecular formula C24H41N4O9PS and a molecular weight of 592.65 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate
• PubChem CID: 178051971
• Molecular Formula: C24H41N4O9PS
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.23
• IUPAC Name: 2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate
• SMILES: COC1C(OP(OCCC#N)N(C(C)C)C(C)C)C(CCS(=O)(=O)OCC(C)C)OC1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C24H41N4O9PS/c1-16(2)15-35-39(31,32)14-10-19-21(37-38(34-13-8-11-25)28(17(3)4)18(5)6)22(33-7)23(36-19)27-12-9-20(29)26-24(27)30/h9,12,16-19,21-23H,8,10,13-15H2,1-7H3,(H,26,29,30)
• InChIKey: SBHDKULUFSHTMQ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 162.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	2.50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate?

The IUPAC name of 2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate (CID 178051971) is 2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate.

What is the SMILES notation for 2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate?

The canonical SMILES for 2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate is COC1C(OP(OCCC#N)N(C(C)C)C(C)C)C(CCS(=O)(=O)OCC(C)C)OC1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate?

The InChIKey is SBHDKULUFSHTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N4O9PS/c1-16(2)15-35-39(31,32)14-10-19-21(37-38(34-13-8-11-25)28(17(3)4)18(5)6)22(33-7)23(36-19)27-12-9-20(29)26-24(27)30/h9,12,16-19,21-23H,8,10,13-15H2,1-7H3,(H,26,29,30).

What are the key properties of 2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate?

2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate has a molecular weight of 592.65 g/mol, XLogP of 2.50, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate is sourced from PubChem (CID 178051971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).