propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C25H36N3O11P — CID 146671248

About propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 146671248) has the molecular formula C25H36N3O11P and a molecular weight of 585.55 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
• PubChem CID: 146671248
• Molecular Formula: C25H36N3O11P
• Molecular Weight: 585.55 g/mol
• Exact Mass: 585.21
• IUPAC Name: propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
• SMILES: C#C[C@]1(C)[C@@H]2O[P@@](=O)(OCC(CC(=O)OC(C)C)N(C)C(=O)OC(C)(C)C)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C25H36N3O11P/c1-9-25(7)20-17(37-21(25)28-11-10-18(29)26-22(28)31)14-35-40(33,39-20)34-13-16(12-19(30)36-15(2)3)27(8)23(32)38-24(4,5)6/h1,10-11,15-17,20-21H,12-14H2,2-8H3,(H,26,29,31)/t16?,17-,20-,21-,25-,40+/m1/s1
• InChIKey: FUDGXVYPOVYCTK-APCDNUONSA-N
• XLogP: 2.19
• TPSA: 164.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.55
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?

The IUPAC name of propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 146671248) is propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

What is the SMILES notation for propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?

The canonical SMILES for propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is C#C[C@]1(C)[C@@H]2O[P@@](=O)(OCC(CC(=O)OC(C)C)N(C)C(=O)OC(C)(C)C)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?

The InChIKey is FUDGXVYPOVYCTK-APCDNUONSA-N. The full InChI is InChI=1S/C25H36N3O11P/c1-9-25(7)20-17(37-21(25)28-11-10-18(29)26-22(28)31)14-35-40(33,39-20)34-13-16(12-19(30)36-15(2)3)27(8)23(32)38-24(4,5)6/h1,10-11,15-17,20-21H,12-14H2,2-8H3,(H,26,29,31)/t16?,17-,20-,21-,25-,40+/m1/s1.

What are the key properties of propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?

propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 585.55 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 146671248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).