1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione

C18H19N2O6P — CID 102580959

About 1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione

1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione (PubChem CID 102580959) has the molecular formula C18H19N2O6P and a molecular weight of 390.33 g/mol. Its IUPAC name is 1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione
• PubChem CID: 102580959
• Molecular Formula: C18H19N2O6P
• Molecular Weight: 390.33 g/mol
• Exact Mass: 390.10
• IUPAC Name: 1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione
• SMILES: Cc1cccc2c1OP(=O)(OCC1=CC[C@H](n3ccc(=O)[nH]c3=O)C1)OC2
• InChI: InChI=1S/C18H19N2O6P/c1-12-3-2-4-14-11-25-27(23,26-17(12)14)24-10-13-5-6-15(9-13)20-8-7-16(21)19-18(20)22/h2-5,7-8,15H,6,9-11H2,1H3,(H,19,21,22)/t15-,27?/m0/s1
• InChIKey: XMGPFWPTGCGVMT-JCHGGWTISA-N
• XLogP: 2.84
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.33
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione (CID 102580959) is 1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione is Cc1cccc2c1OP(=O)(OCC1=CC[C@H](n3ccc(=O)[nH]c3=O)C1)OC2.

What is the InChIKey of 1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione?

The InChIKey is XMGPFWPTGCGVMT-JCHGGWTISA-N. The full InChI is InChI=1S/C18H19N2O6P/c1-12-3-2-4-14-11-25-27(23,26-17(12)14)24-10-13-5-6-15(9-13)20-8-7-16(21)19-18(20)22/h2-5,7-8,15H,6,9-11H2,1H3,(H,19,21,22)/t15-,27?/m0/s1.

What are the key properties of 1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione?

1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione has a molecular weight of 390.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 102580959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).