methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate

C22H25N2O9P — CID 24763171

About methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate

methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate (PubChem CID 24763171) has the molecular formula C22H25N2O9P and a molecular weight of 492.42 g/mol. Its IUPAC name is methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate
• PubChem CID: 24763171
• Molecular Formula: C22H25N2O9P
• Molecular Weight: 492.42 g/mol
• Exact Mass: 492.13
• IUPAC Name: methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate
• SMILES: COC(=O)CCCc1ccc2c(c1)COP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2
• InChI: InChI=1S/C22H25N2O9P/c1-14-11-24(22(27)23-21(14)26)19-9-7-17(32-19)13-31-34(28)30-12-16-10-15(6-8-18(16)33-34)4-3-5-20(25)29-2/h6-11,17,19H,3-5,12-13H2,1-2H3,(H,23,26,27)/t17-,19+,34?/m0/s1
• InChIKey: OCZXSYZASLWYGF-UFNPCRCWSA-N
• XLogP: 2.53
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.42
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate?

The IUPAC name of methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate (CID 24763171) is methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate.

What is the SMILES notation for methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate?

The canonical SMILES for methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate is COC(=O)CCCc1ccc2c(c1)COP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2.

What is the InChIKey of methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate?

The InChIKey is OCZXSYZASLWYGF-UFNPCRCWSA-N. The full InChI is InChI=1S/C22H25N2O9P/c1-14-11-24(22(27)23-21(14)26)19-9-7-17(32-19)13-31-34(28)30-12-16-10-15(6-8-18(16)33-34)4-3-5-20(25)29-2/h6-11,17,19H,3-5,12-13H2,1-2H3,(H,23,26,27)/t17-,19+,34?/m0/s1.

What are the key properties of methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate?

methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate has a molecular weight of 492.42 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl]butanoate is sourced from PubChem (CID 24763171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).