1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione

C15H23N6O6P — CID 56969072

About 1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione

1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione (PubChem CID 56969072) has the molecular formula C15H23N6O6P and a molecular weight of 414.36 g/mol. Its IUPAC name is 1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione
• PubChem CID: 56969072
• Molecular Formula: C15H23N6O6P
• Molecular Weight: 414.36 g/mol
• Exact Mass: 414.14
• IUPAC Name: 1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione
• SMILES: CCOP(=O)(OCC)[C@@H]1C[C@@H](n2cc(Cn3ccc(=O)[nH]c3=O)nn2)ON1C
• InChI: InChI=1S/C15H23N6O6P/c1-4-25-28(24,26-5-2)14-8-13(27-19(14)3)21-10-11(17-18-21)9-20-7-6-12(22)16-15(20)23/h6-7,10,13-14H,4-5,8-9H2,1-3H3,(H,16,22,23)/t13-,14+/m0/s1
• InChIKey: LHLJBAGZBRDYNH-UONOGXRCSA-N
• XLogP: 0.53
• TPSA: 133.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.36
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione (CID 56969072) is 1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione is CCOP(=O)(OCC)[C@@H]1C[C@@H](n2cc(Cn3ccc(=O)[nH]c3=O)nn2)ON1C.

What is the InChIKey of 1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione?

The InChIKey is LHLJBAGZBRDYNH-UONOGXRCSA-N. The full InChI is InChI=1S/C15H23N6O6P/c1-4-25-28(24,26-5-2)14-8-13(27-19(14)3)21-10-11(17-18-21)9-20-7-6-12(22)16-15(20)23/h6-7,10,13-14H,4-5,8-9H2,1-3H3,(H,16,22,23)/t13-,14+/m0/s1.

What are the key properties of 1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione?

1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 414.36 g/mol, XLogP of 0.53, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 56969072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).