dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate

C16H21FN6O8 — CID 56967103

About dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate

dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate (PubChem CID 56967103) has the molecular formula C16H21FN6O8 and a molecular weight of 444.38 g/mol. Its IUPAC name is dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate.

Molecular Properties

• Compound Name: dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate
• PubChem CID: 56967103
• Molecular Formula: C16H21FN6O8
• Molecular Weight: 444.38 g/mol
• Exact Mass: 444.14
• IUPAC Name: dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate
• SMILES: COC(=O)CC[C@H](Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1)C(=O)OC
• InChI: InChI=1S/C16H21FN6O8/c1-29-10(25)4-3-8(14(27)30-2)19-9-5-6-23(15(28)20-9)13-11(17)12(26)16(7-24,31-13)21-22-18/h5-6,8,11-13,24,26H,3-4,7H2,1-2H3,(H,19,20,28)/t8-,11-,12-,13+,16+/m0/s1
• InChIKey: LFRRHJQMWXYGSU-GKHQVXQTSA-N
• XLogP: -0.62
• TPSA: 197.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.38
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate?

The IUPAC name of dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate (CID 56967103) is dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate.

What is the SMILES notation for dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate?

The canonical SMILES for dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate is COC(=O)CC[C@H](Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1)C(=O)OC.

What is the InChIKey of dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate?

The InChIKey is LFRRHJQMWXYGSU-GKHQVXQTSA-N. The full InChI is InChI=1S/C16H21FN6O8/c1-29-10(25)4-3-8(14(27)30-2)19-9-5-6-23(15(28)20-9)13-11(17)12(26)16(7-24,31-13)21-22-18/h5-6,8,11-13,24,26H,3-4,7H2,1-2H3,(H,19,20,28)/t8-,11-,12-,13+,16+/m0/s1.

What are the key properties of dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate?

dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate has a molecular weight of 444.38 g/mol, XLogP of -0.62, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]pentanedioate is sourced from PubChem (CID 56967103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).