diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate

C27H43N2O15P — CID 11072408

About diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate

diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate (PubChem CID 11072408) has the molecular formula C27H43N2O15P and a molecular weight of 666.61 g/mol. Its IUPAC name is diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate
• PubChem CID: 11072408
• Molecular Formula: C27H43N2O15P
• Molecular Weight: 666.61 g/mol
• Exact Mass: 666.24
• IUPAC Name: diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate
• SMILES: CCOC(=O)C(CO)(COP(=O)(OCCOC)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)C(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C27H43N2O15P/c1-8-38-23(33)27(15-30,24(34)39-9-2)16-42-45(36,41-11-10-37-7)44-18-12-20(29-13-17(3)21(31)28-25(29)35)43-19(18)14-40-22(32)26(4,5)6/h13,18-20,30H,8-12,14-16H2,1-7H3,(H,28,31,35)/t18-,19+,20+,45?/m0/s1
• InChIKey: SSHABOOHPZKOJA-CFKLNEMHSA-N
• XLogP: 1.00
• TPSA: 217.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.61
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate?

The IUPAC name of diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate (CID 11072408) is diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate.

What is the SMILES notation for diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate?

The canonical SMILES for diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate is CCOC(=O)C(CO)(COP(=O)(OCCOC)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)C(C)(C)C)C(=O)OCC.

What is the InChIKey of diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate?

The InChIKey is SSHABOOHPZKOJA-CFKLNEMHSA-N. The full InChI is InChI=1S/C27H43N2O15P/c1-8-38-23(33)27(15-30,24(34)39-9-2)16-42-45(36,41-11-10-37-7)44-18-12-20(29-13-17(3)21(31)28-25(29)35)43-19(18)14-40-22(32)26(4,5)6/h13,18-20,30H,8-12,14-16H2,1-7H3,(H,28,31,35)/t18-,19+,20+,45?/m0/s1.

What are the key properties of diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate?

diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate has a molecular weight of 666.61 g/mol, XLogP of 1.00, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[[(2R,3S,5R)-2-(2,2-dimethylpropanoyloxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-methoxyethoxy)phosphoryl]oxymethyl]-2-(hydroxymethyl)propanedioate is sourced from PubChem (CID 11072408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).