[2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C32H57N3O13P2 — CID 178052178

About [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 178052178) has the molecular formula C32H57N3O13P2 and a molecular weight of 753.76 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 178052178
• Molecular Formula: C32H57N3O13P2
• Molecular Weight: 753.76 g/mol
• Exact Mass: 753.34
• IUPAC Name: [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: COCCO[C@@H]1[C@H](OPN(C(C)C)C(C)C)[C@@H](CCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C32H57N3O13P2/c1-21(2)35(22(3)4)49-48-25-23(47-27(26(25)42-17-16-41-11)34-15-14-24(36)33-30(34)39)13-12-18-50(40,45-19-43-28(37)31(5,6)7)46-20-44-29(38)32(8,9)10/h14-15,21-23,25-27,49H,12-13,16-20H2,1-11H3,(H,33,36,39)/t23-,25-,26-,27-/m1/s1
• InChIKey: RCUUHRSMAHRFJN-MIRJVGOZSA-N
• XLogP: 4.58
• TPSA: 183.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.76
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 178052178) is [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is COCCO[C@@H]1[C@H](OPN(C(C)C)C(C)C)[C@@H](CCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is RCUUHRSMAHRFJN-MIRJVGOZSA-N. The full InChI is InChI=1S/C32H57N3O13P2/c1-21(2)35(22(3)4)49-48-25-23(47-27(26(25)42-17-16-41-11)34-15-14-24(36)33-30(34)39)13-12-18-50(40,45-19-43-28(37)31(5,6)7)46-20-44-29(38)32(8,9)10/h14-15,21-23,25-27,49H,12-13,16-20H2,1-11H3,(H,33,36,39)/t23-,25-,26-,27-/m1/s1.

What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 753.76 g/mol, XLogP of 4.58, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[di(propan-2-yl)amino]phosphanyloxy-4-(2-methoxyethoxy)oxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 178052178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).