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

C18H23N2O7P — CID 513230

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

1-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione (PubChem CID 513230) has the molecular formula C18H23N2O7P and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 513230
• Molecular Formula: C18H23N2O7P
• Molecular Weight: 410.36 g/mol
• Exact Mass: 410.12
• IUPAC Name: 1-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cccc2c1OP(=O)(OCC(CO)CCn1cc(C)c(=O)[nH]c1=O)OC2
• InChI: InChI=1S/C18H23N2O7P/c1-12-4-3-5-15-11-26-28(24,27-16(12)15)25-10-14(9-21)6-7-20-8-13(2)17(22)19-18(20)23/h3-5,8,14,21H,6-7,9-11H2,1-2H3,(H,19,22,23)
• InChIKey: MQJYPTDCELIJIP-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 119.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.36
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione (CID 513230) is 1-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione is Cc1cccc2c1OP(=O)(OCC(CO)CCn1cc(C)c(=O)[nH]c1=O)OC2.

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

The InChIKey is MQJYPTDCELIJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O7P/c1-12-4-3-5-15-11-26-28(24,27-16(12)15)25-10-14(9-21)6-7-20-8-13(2)17(22)19-18(20)23/h3-5,8,14,21H,6-7,9-11H2,1-2H3,(H,19,22,23).

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

1-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 410.36 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 513230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).