[2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C23H35N2O12P — CID 130469091

About [2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 130469091) has the molecular formula C23H35N2O12P and a molecular weight of 562.51 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 130469091
• Molecular Formula: C23H35N2O12P
• Molecular Weight: 562.51 g/mol
• Exact Mass: 562.19
• IUPAC Name: [2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CO[C@H]1[C@@H](O)[C@@H](/C=C\P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C23H35N2O12P/c1-22(2,3)19(28)33-12-35-38(31,36-13-34-20(29)23(4,5)6)11-9-14-16(27)17(32-7)18(37-14)25-10-8-15(26)24-21(25)30/h8-11,14,16-18,27H,12-13H2,1-7H3,(H,24,26,30)/b11-9-/t14-,16+,17+,18-/m1/s1
• InChIKey: IQVFHCHMSAXIBF-UTJWKJTASA-N
• XLogP: 1.64
• TPSA: 181.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 130469091) is [2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is CO[C@H]1[C@@H](O)[C@@H](/C=C\P(=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-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is IQVFHCHMSAXIBF-UTJWKJTASA-N. The full InChI is InChI=1S/C23H35N2O12P/c1-22(2,3)19(28)33-12-35-38(31,36-13-34-20(29)23(4,5)6)11-9-14-16(27)17(32-7)18(37-14)25-10-8-15(26)24-21(25)30/h8-11,14,16-18,27H,12-13H2,1-7H3,(H,24,26,30)/b11-9-/t14-,16+,17+,18-/m1/s1.

What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 562.51 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethylpropanoyloxymethoxy-[(Z)-2-[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]ethenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 130469091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).