1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione

C17H21N2O8P — CID 513229

About 1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione

1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 513229) has the molecular formula C17H21N2O8P and a molecular weight of 412.34 g/mol. Its IUPAC name is 1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 513229
• Molecular Formula: C17H21N2O8P
• Molecular Weight: 412.34 g/mol
• Exact Mass: 412.10
• IUPAC Name: 1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cccc2c1OP(=O)(OCC(CO)OCn1cc(C)c(=O)[nH]c1=O)OC2
• InChI: InChI=1S/C17H21N2O8P/c1-11-4-3-5-13-8-25-28(23,27-15(11)13)26-9-14(7-20)24-10-19-6-12(2)16(21)18-17(19)22/h3-6,14,20H,7-10H2,1-2H3,(H,18,21,22)
• InChIKey: OMTNCUXRAQVVJI-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.34
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione (CID 513229) is 1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione is Cc1cccc2c1OP(=O)(OCC(CO)OCn1cc(C)c(=O)[nH]c1=O)OC2.

What is the InChIKey of 1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione?

The InChIKey is OMTNCUXRAQVVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O8P/c1-11-4-3-5-13-8-25-28(23,27-15(11)13)26-9-14(7-20)24-10-19-6-12(2)16(21)18-17(19)22/h3-6,14,20H,7-10H2,1-2H3,(H,18,21,22).

What are the key properties of 1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione?

1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 412.34 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 513229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).