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

C19H21N2O6P — CID 164686533

About 5-methyl-1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione

5-methyl-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 164686533) has the molecular formula C19H21N2O6P and a molecular weight of 404.36 g/mol. Its IUPAC name is 5-methyl-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: 5-methyl-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: 164686533
• Molecular Formula: C19H21N2O6P
• Molecular Weight: 404.36 g/mol
• Exact Mass: 404.11
• IUPAC Name: 5-methyl-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](n3cc(C)c(=O)[nH]c3=O)C1)OC2
• InChI: InChI=1S/C19H21N2O6P/c1-12-4-3-5-15-11-26-28(24,27-17(12)15)25-10-14-6-7-16(8-14)21-9-13(2)18(22)20-19(21)23/h3-6,9,16H,7-8,10-11H2,1-2H3,(H,20,22,23)/t16-,28?/m0/s1
• InChIKey: CIEDBZHNLCZMGI-WCZHWJSASA-N
• XLogP: 3.15
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.36
LogP ≤ 5	3.15
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 5-methyl-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 5-methyl-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 164686533) is 5-methyl-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 5-methyl-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 5-methyl-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](n3cc(C)c(=O)[nH]c3=O)C1)OC2.

What is the InChIKey of 5-methyl-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 CIEDBZHNLCZMGI-WCZHWJSASA-N. The full InChI is InChI=1S/C19H21N2O6P/c1-12-4-3-5-15-11-26-28(24,27-17(12)15)25-10-14-6-7-16(8-14)21-9-13(2)18(22)20-19(21)23/h3-6,9,16H,7-8,10-11H2,1-2H3,(H,20,22,23)/t16-,28?/m0/s1.

What are the key properties of 5-methyl-1-[(1S)-3-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]cyclopent-3-en-1-yl]pyrimidine-2,4-dione?

5-methyl-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 404.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-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 164686533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).