propan-2-yl (3S)-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-acetyloxybutanoate

C21H27N2O11P — CID 146671214

About propan-2-yl (3S)-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-acetyloxybutanoate

propan-2-yl (3S)-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-acetyloxybutanoate (PubChem CID 146671214) has the molecular formula C21H27N2O11P and a molecular weight of 514.42 g/mol. Its IUPAC name is propan-2-yl (3S)-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-acetyloxybutanoate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-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-acetyloxybutanoate
• PubChem CID: 146671214
• Molecular Formula: C21H27N2O11P
• Molecular Weight: 514.42 g/mol
• Exact Mass: 514.14
• IUPAC Name: propan-2-yl (3S)-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-acetyloxybutanoate
• SMILES: C#C[C@]1(C)[C@@H]2O[P@@](=O)(OC[C@H](CC(=O)OC(C)C)OC(C)=O)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C21H27N2O11P/c1-6-21(5)18-15(33-19(21)23-8-7-16(25)22-20(23)27)11-30-35(28,34-18)29-10-14(32-13(4)24)9-17(26)31-12(2)3/h1,7-8,12,14-15,18-19H,9-11H2,2-5H3,(H,22,25,27)/t14-,15+,18+,19+,21+,35-/m0/s1
• InChIKey: MXFWZCBGFCGSNS-NQMHBJRCSA-N
• XLogP: 0.89
• TPSA: 161.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	0.89
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 (3S)-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-acetyloxybutanoate?

The IUPAC name of propan-2-yl (3S)-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-acetyloxybutanoate (CID 146671214) is propan-2-yl (3S)-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-acetyloxybutanoate.

What is the SMILES notation for propan-2-yl (3S)-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-acetyloxybutanoate?

The canonical SMILES for propan-2-yl (3S)-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-acetyloxybutanoate is C#C[C@]1(C)[C@@H]2O[P@@](=O)(OC[C@H](CC(=O)OC(C)C)OC(C)=O)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl (3S)-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-acetyloxybutanoate?

The InChIKey is MXFWZCBGFCGSNS-NQMHBJRCSA-N. The full InChI is InChI=1S/C21H27N2O11P/c1-6-21(5)18-15(33-19(21)23-8-7-16(25)22-20(23)27)11-30-35(28,34-18)29-10-14(32-13(4)24)9-17(26)31-12(2)3/h1,7-8,12,14-15,18-19H,9-11H2,2-5H3,(H,22,25,27)/t14-,15+,18+,19+,21+,35-/m0/s1.

What are the key properties of propan-2-yl (3S)-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-acetyloxybutanoate?

propan-2-yl (3S)-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-acetyloxybutanoate has a molecular weight of 514.42 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-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-acetyloxybutanoate is sourced from PubChem (CID 146671214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).