5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol

C19H23BFN2O9P — CID 153342051

About 5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol

5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol (PubChem CID 153342051) has the molecular formula C19H23BFN2O9P and a molecular weight of 484.18 g/mol. Its IUPAC name is 5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol.

Molecular Properties

• Compound Name: 5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol
• PubChem CID: 153342051
• Molecular Formula: C19H23BFN2O9P
• Molecular Weight: 484.18 g/mol
• Exact Mass: 484.12
• IUPAC Name: 5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol
• SMILES: C#Cc1cn(CC[C@@H](O)OB(C)F)c(=O)[nH]c1=O.Cc1cccc2c1OP(=O)(OCO)OC2
• InChI: InChI=1S/C10H12BFN2O4.C9H11O5P/c1-3-7-6-14(10(17)13-9(7)16)5-4-8(15)18-11(2)12;1-7-3-2-4-8-5-12-15(11,13-6-10)14-9(7)8/h1,6,8,15H,4-5H2,2H3,(H,13,16,17);2-4,10H,5-6H2,1H3/t8-;/m0./s1
• InChIKey: ILVSIXVDSFJPAC-QRPNPIFTSA-N
• XLogP: 1.31
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.18
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol?

The IUPAC name of 5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol (CID 153342051) is 5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol.

What is the SMILES notation for 5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol?

The canonical SMILES for 5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol is C#Cc1cn(CC[C@@H](O)OB(C)F)c(=O)[nH]c1=O.Cc1cccc2c1OP(=O)(OCO)OC2.

What is the InChIKey of 5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol?

The InChIKey is ILVSIXVDSFJPAC-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H12BFN2O4.C9H11O5P/c1-3-7-6-14(10(17)13-9(7)16)5-4-8(15)18-11(2)12;1-7-3-2-4-8-5-12-15(11,13-6-10)14-9(7)8/h1,6,8,15H,4-5H2,2H3,(H,13,16,17);2-4,10H,5-6H2,1H3/t8-;/m0./s1.

What are the key properties of 5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol?

5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol has a molecular weight of 484.18 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethanol is sourced from PubChem (CID 153342051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).