[2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C26H40N5O13P — CID 178009712

About [2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 178009712) has the molecular formula C26H40N5O13P and a molecular weight of 661.60 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 178009712
• Molecular Formula: C26H40N5O13P
• Molecular Weight: 661.60 g/mol
• Exact Mass: 661.24
• IUPAC Name: [2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: COCCOC1C(O)[C@@H](Cn2cc(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)nn2)OC1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C26H40N5O13P/c1-25(2,3)22(34)40-14-42-45(37,43-15-41-23(35)26(4,5)6)18-13-30(29-28-18)12-16-19(33)20(39-11-10-38-7)21(44-16)31-9-8-17(32)27-24(31)36/h8-9,13,16,19-21,33H,10-12,14-15H2,1-7H3,(H,27,32,36)/t16-,19?,20?,21?/m1/s1
• InChIKey: SZXHIQVNUBQWJY-SJFWKDOISA-N
• XLogP: 0.06
• TPSA: 221.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.60
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 178009712) is [2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is COCCOC1C(O)[C@@H](Cn2cc(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)nn2)OC1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is SZXHIQVNUBQWJY-SJFWKDOISA-N. The full InChI is InChI=1S/C26H40N5O13P/c1-25(2,3)22(34)40-14-42-45(37,43-15-41-23(35)26(4,5)6)18-13-30(29-28-18)12-16-19(33)20(39-11-10-38-7)21(44-16)31-9-8-17(32)27-24(31)36/h8-9,13,16,19-21,33H,10-12,14-15H2,1-7H3,(H,27,32,36)/t16-,19?,20?,21?/m1/s1.

What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 661.60 g/mol, XLogP of 0.06, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethylpropanoyloxymethoxy-[1-[[(2R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl]triazol-4-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 178009712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).