propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate

C20H27N2O11P — CID 146671305

About propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate

propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate (PubChem CID 146671305) has the molecular formula C20H27N2O11P and a molecular weight of 502.41 g/mol. Its IUPAC name is propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate
• PubChem CID: 146671305
• Molecular Formula: C20H27N2O11P
• Molecular Weight: 502.41 g/mol
• Exact Mass: 502.14
• IUPAC Name: propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate
• SMILES: CC(=O)O[C@H](CCO[P@@]1(=O)OC2[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)C(C)(C)C23O1)C(=O)OC(C)C
• InChI: InChI=1S/C20H27N2O11P/c1-10(2)29-16(25)12(30-11(3)23)7-9-28-34(27)32-15-14-20(15,33-34)19(4,5)17(31-14)22-8-6-13(24)21-18(22)26/h6,8,10,12,14-15,17H,7,9H2,1-5H3,(H,21,24,26)/t12-,14-,15?,17-,20?,34+/m1/s1
• InChIKey: IVWICJLSMVYUIJ-AXGZXQHUSA-N
• XLogP: 1.03
• TPSA: 161.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate?

The IUPAC name of propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate (CID 146671305) is propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate.

What is the SMILES notation for propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate?

The canonical SMILES for propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate is CC(=O)O[C@H](CCO[P@@]1(=O)OC2[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)C(C)(C)C23O1)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate?

The InChIKey is IVWICJLSMVYUIJ-AXGZXQHUSA-N. The full InChI is InChI=1S/C20H27N2O11P/c1-10(2)29-16(25)12(30-11(3)23)7-9-28-34(27)32-15-14-20(15,33-34)19(4,5)17(31-14)22-8-6-13(24)21-18(22)26/h6,8,10,12,14-15,17H,7,9H2,1-5H3,(H,21,24,26)/t12-,14-,15?,17-,20?,34+/m1/s1.

What are the key properties of propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate?

propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate has a molecular weight of 502.41 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-acetyloxy-4-[[(1R,3S,6R,8R)-8-(2,4-dioxopyrimidin-1-yl)-9,9-dimethyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]butanoate is sourced from PubChem (CID 146671305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).