[(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate

C23H33N4O11P — CID 11060856

About [(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11060856) has the molecular formula C23H33N4O11P and a molecular weight of 572.51 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 11060856
• Molecular Formula: C23H33N4O11P
• Molecular Weight: 572.51 g/mol
• Exact Mass: 572.19
• IUPAC Name: [(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: COCCOP(=O)(OCC(C#N)(C#N)CO)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)C(C)(C)C
• InChI: InChI=1S/C23H33N4O11P/c1-15-9-27(21(31)26-19(15)29)18-8-16(17(37-18)10-34-20(30)22(2,3)4)38-39(32,35-7-6-33-5)36-14-23(11-24,12-25)13-28/h9,16-18,28H,6-8,10,13-14H2,1-5H3,(H,26,29,31)/t16-,17+,18+,39?/m0/s1
• InChIKey: DHJZVSNMAAZXAZ-LABUEVLPSA-N
• XLogP: 0.92
• TPSA: 212.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 11060856) is [(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate is COCCOP(=O)(OCC(C#N)(C#N)CO)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is DHJZVSNMAAZXAZ-LABUEVLPSA-N. The full InChI is InChI=1S/C23H33N4O11P/c1-15-9-27(21(31)26-19(15)29)18-8-16(17(37-18)10-34-20(30)22(2,3)4)38-39(32,35-7-6-33-5)36-14-23(11-24,12-25)13-28/h9,16-18,28H,6-8,10,13-14H2,1-5H3,(H,26,29,31)/t16-,17+,18+,39?/m0/s1.

What are the key properties of [(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 572.51 g/mol, XLogP of 0.92, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[(2,2-dicyano-3-hydroxypropoxy)-(2-methoxyethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11060856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).