[(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate

C16H16ClN5O7P- — CID 135021225

About [(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate

[(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate (PubChem CID 135021225) has the molecular formula C16H16ClN5O7P- and a molecular weight of 456.76 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate
• PubChem CID: 135021225
• Molecular Formula: C16H16ClN5O7P-
• Molecular Weight: 456.76 g/mol
• Exact Mass: 456.05
• IUPAC Name: [(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate
• SMILES: Cc1cn([C@H]2C[C@H](OP(=O)([O-])Oc3ccccc3Cl)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H17ClN5O7P/c1-9-8-22(16(24)20-15(9)23)14-6-12(13(27-14)7-19-21-18)29-30(25,26)28-11-5-3-2-4-10(11)17/h2-5,8,12-14H,6-7H2,1H3,(H,25,26)(H,20,23,24)/p-1/t12-,13+,14+/m0/s1
• InChIKey: YSUXZFLFAOQSCY-BFHYXJOUSA-M
• XLogP: 2.03
• TPSA: 171.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.76
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate?

The IUPAC name of [(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate (CID 135021225) is [(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate.

What is the SMILES notation for [(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate?

The canonical SMILES for [(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate is Cc1cn([C@H]2C[C@H](OP(=O)([O-])Oc3ccccc3Cl)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate?

The InChIKey is YSUXZFLFAOQSCY-BFHYXJOUSA-M. The full InChI is InChI=1S/C16H17ClN5O7P/c1-9-8-22(16(24)20-15(9)23)14-6-12(13(27-14)7-19-21-18)29-30(25,26)28-11-5-3-2-4-10(11)17/h2-5,8,12-14H,6-7H2,1H3,(H,25,26)(H,20,23,24)/p-1/t12-,13+,14+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate?

[(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate has a molecular weight of 456.76 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate is sourced from PubChem (CID 135021225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).