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

C24H39N2O12P — CID 178052321

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

[2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 178052321) has the molecular formula C24H39N2O12P and a molecular weight of 578.55 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-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-hydroxy-4-methoxyoxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 178052321
• Molecular Formula: C24H39N2O12P
• Molecular Weight: 578.55 g/mol
• Exact Mass: 578.22
• IUPAC Name: [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CO[C@@H]1[C@H](O)[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/C24H39N2O12P/c1-23(2,3)20(29)34-13-36-39(32,37-14-35-21(30)24(4,5)6)12-8-9-15-17(28)18(33-7)19(38-15)26-11-10-16(27)25-22(26)31/h10-11,15,17-19,28H,8-9,12-14H2,1-7H3,(H,25,27,31)/t15-,17-,18-,19-/m1/s1
• InChIKey: KXSFINHUCUUYPL-NXWXRZEISA-N
• XLogP: 1.91
• TPSA: 181.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.55
LogP ≤ 5	1.91
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-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-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-hydroxy-4-methoxyoxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 178052321) is [2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-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-hydroxy-4-methoxyoxolan-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-hydroxy-4-methoxyoxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is CO[C@@H]1[C@H](O)[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-hydroxy-4-methoxyoxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is KXSFINHUCUUYPL-NXWXRZEISA-N. The full InChI is InChI=1S/C24H39N2O12P/c1-23(2,3)20(29)34-13-36-39(32,37-14-35-21(30)24(4,5)6)12-8-9-15-17(28)18(33-7)19(38-15)26-11-10-16(27)25-22(26)31/h10-11,15,17-19,28H,8-9,12-14H2,1-7H3,(H,25,27,31)/t15-,17-,18-,19-/m1/s1.

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

[2,2-dimethylpropanoyloxymethoxy-[3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 578.55 g/mol, XLogP of 1.91, 12 rotatable bonds, 2 hydrogen bond donors, and 13 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-hydroxy-4-methoxyoxolan-2-yl]propyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 178052321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).