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

C16H18N3O10P — CID 23519718

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

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate (PubChem CID 23519718) has the molecular formula C16H18N3O10P and a molecular weight of 443.31 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 23519718
• Molecular Formula: C16H18N3O10P
• Molecular Weight: 443.31 g/mol
• Exact Mass: 443.07
• IUPAC Name: [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](COc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H18N3O10P/c1-9-7-18(16(21)17-15(9)20)14-6-12(29-30(24,25)26)13(28-14)8-27-11-4-2-10(3-5-11)19(22)23/h2-5,7,12-14H,6,8H2,1H3,(H,17,20,21)(H2,24,25,26)/t12-,13+,14+/m0/s1
• InChIKey: MSJFYAKVZVMGHG-BFHYXJOUSA-N
• XLogP: 0.60
• TPSA: 183.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.31
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate (CID 23519718) is [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate.

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

The canonical SMILES for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate is Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](COc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O.

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

The InChIKey is MSJFYAKVZVMGHG-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H18N3O10P/c1-9-7-18(16(21)17-15(9)20)14-6-12(29-30(24,25)26)13(28-14)8-27-11-4-2-10(3-5-11)19(22)23/h2-5,7,12-14H,6,8H2,1H3,(H,17,20,21)(H2,24,25,26)/t12-,13+,14+/m0/s1.

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

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate has a molecular weight of 443.31 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-nitrophenoxy)methyl]oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 23519718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).