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

C24H39N4O9PS — CID 178052013

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

2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate (PubChem CID 178052013) has the molecular formula C24H39N4O9PS and a molecular weight of 590.64 g/mol. Its IUPAC name is 2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate.

Molecular Properties

• Compound Name: 2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate
• PubChem CID: 178052013
• Molecular Formula: C24H39N4O9PS
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.22
• IUPAC Name: 2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate
• SMILES: COC1C(OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](/C=C/S(=O)(=O)OCC(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C24H39N4O9PS/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/h9-10,12,14,16-19,21-23H,8,13,15H2,1-7H3,(H,26,29,30)/b14-10+/t19-,21?,22?,23-,38?/m1/s1
• InChIKey: YQSNZJZHWCSBRE-YBYBQPFISA-N
• XLogP: 2.63
• TPSA: 162.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	2.63
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 (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate?

The IUPAC name of 2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate (CID 178052013) is 2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate.

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

The canonical SMILES for 2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate is COC1C(OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](/C=C/S(=O)(=O)OCC(C)C)O[C@H]1n1ccc(=O)[nH]c1=O.

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

The InChIKey is YQSNZJZHWCSBRE-YBYBQPFISA-N. The full InChI is InChI=1S/C24H39N4O9PS/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/h9-10,12,14,16-19,21-23H,8,13,15H2,1-7H3,(H,26,29,30)/b14-10+/t19-,21?,22?,23-,38?/m1/s1.

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

2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate has a molecular weight of 590.64 g/mol, XLogP of 2.63, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (E)-2-[(2R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethenesulfonate is sourced from PubChem (CID 178052013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).