propan-2-yl (3R)-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-methoxybutanoate

C20H27N2O10P — CID 146671235

About propan-2-yl (3R)-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-methoxybutanoate

propan-2-yl (3R)-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-methoxybutanoate (PubChem CID 146671235) has the molecular formula C20H27N2O10P and a molecular weight of 486.41 g/mol. Its IUPAC name is propan-2-yl (3R)-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-methoxybutanoate.

Molecular Properties

• Compound Name: propan-2-yl (3R)-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-methoxybutanoate
• PubChem CID: 146671235
• Molecular Formula: C20H27N2O10P
• Molecular Weight: 486.41 g/mol
• Exact Mass: 486.14
• IUPAC Name: propan-2-yl (3R)-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-methoxybutanoate
• SMILES: C#C[C@]1(C)[C@@H]2O[P@@](=O)(OC[C@@H](CC(=O)OC(C)C)OC)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H27N2O10P/c1-6-20(4)17-14(31-18(20)22-8-7-15(23)21-19(22)25)11-29-33(26,32-17)28-10-13(27-5)9-16(24)30-12(2)3/h1,7-8,12-14,17-18H,9-11H2,2-5H3,(H,21,23,25)/t13-,14-,17-,18-,20-,33+/m1/s1
• InChIKey: MVQBIXQZMOTGQB-HUYZQYCYSA-N
• XLogP: 0.97
• TPSA: 144.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 (3R)-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-methoxybutanoate?

The IUPAC name of propan-2-yl (3R)-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-methoxybutanoate (CID 146671235) is propan-2-yl (3R)-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-methoxybutanoate.

What is the SMILES notation for propan-2-yl (3R)-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-methoxybutanoate?

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

What is the InChIKey of propan-2-yl (3R)-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-methoxybutanoate?

The InChIKey is MVQBIXQZMOTGQB-HUYZQYCYSA-N. The full InChI is InChI=1S/C20H27N2O10P/c1-6-20(4)17-14(31-18(20)22-8-7-15(23)21-19(22)25)11-29-33(26,32-17)28-10-13(27-5)9-16(24)30-12(2)3/h1,7-8,12-14,17-18H,9-11H2,2-5H3,(H,21,23,25)/t13-,14-,17-,18-,20-,33+/m1/s1.

What are the key properties of propan-2-yl (3R)-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-methoxybutanoate?

propan-2-yl (3R)-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-methoxybutanoate has a molecular weight of 486.41 g/mol, XLogP of 0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3R)-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-methoxybutanoate is sourced from PubChem (CID 146671235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).