propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate

C20H26NO10P — CID 158187726

About propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate

propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate (PubChem CID 158187726) has the molecular formula C20H26NO10P and a molecular weight of 471.40 g/mol. Its IUPAC name is propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate
• PubChem CID: 158187726
• Molecular Formula: C20H26NO10P
• Molecular Weight: 471.40 g/mol
• Exact Mass: 471.13
• IUPAC Name: propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate
• SMILES: C#C[C@]1(C)[C@@H]2O[P@@](=O)(OCCOCC(=O)OC(C)C)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O
• InChI: InChI=1S/C20H26NO10P/c1-5-20(4)18-15(30-19(20)21-7-6-14(22)10-16(21)23)11-28-32(25,31-18)27-9-8-26-12-17(24)29-13(2)3/h1,6-7,13,15,18-19H,8-12H2,2-4H3/t15-,18-,19-,20-,32+/m1/s1
• InChIKey: ZTSGWDFDVXNOAV-LCWXFMRRSA-N
• XLogP: 1.17
• TPSA: 126.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.40
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate?

The IUPAC name of propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate (CID 158187726) is propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate?

The canonical SMILES for propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate is C#C[C@]1(C)[C@@H]2O[P@@](=O)(OCCOCC(=O)OC(C)C)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O.

What is the InChIKey of propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate?

The InChIKey is ZTSGWDFDVXNOAV-LCWXFMRRSA-N. The full InChI is InChI=1S/C20H26NO10P/c1-5-20(4)18-15(30-19(20)21-7-6-14(22)10-16(21)23)11-28-32(25,31-18)27-9-8-26-12-17(24)29-13(2)3/h1,6-7,13,15,18-19H,8-12H2,2-4H3/t15-,18-,19-,20-,32+/m1/s1.

What are the key properties of propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate?

propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate has a molecular weight of 471.40 g/mol, XLogP of 1.17, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxo-1-pyridinyl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethoxy]acetate is sourced from PubChem (CID 158187726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).