[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate

C19H23N3O9S — CID 15382495

About [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate (PubChem CID 15382495) has the molecular formula C19H23N3O9S and a molecular weight of 469.47 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate
• PubChem CID: 15382495
• Molecular Formula: C19H23N3O9S
• Molecular Weight: 469.47 g/mol
• Exact Mass: 469.12
• IUPAC Name: [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate
• SMILES: Cc1cn([C@H]2C[C@H](OS(=O)(=O)CC(C)c3ccccc3[N+](=O)[O-])[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O9S/c1-11-8-21(19(25)20-18(11)24)17-7-15(16(9-23)30-17)31-32(28,29)10-12(2)13-5-3-4-6-14(13)22(26)27/h3-6,8,12,15-17,23H,7,9-10H2,1-2H3,(H,20,24,25)/t12?,15-,16+,17+/m0/s1
• InChIKey: VSEIOOOSVBOXSY-GUPZPADCSA-N
• XLogP: 0.55
• TPSA: 170.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.47
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate?

The IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate (CID 15382495) is [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate.

What is the SMILES notation for [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate?

The canonical SMILES for [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate is Cc1cn([C@H]2C[C@H](OS(=O)(=O)CC(C)c3ccccc3[N+](=O)[O-])[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate?

The InChIKey is VSEIOOOSVBOXSY-GUPZPADCSA-N. The full InChI is InChI=1S/C19H23N3O9S/c1-11-8-21(19(25)20-18(11)24)17-7-15(16(9-23)30-17)31-32(28,29)10-12(2)13-5-3-4-6-14(13)22(26)27/h3-6,8,12,15-17,23H,7,9-10H2,1-2H3,(H,20,24,25)/t12?,15-,16+,17+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate?

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate has a molecular weight of 469.47 g/mol, XLogP of 0.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate is sourced from PubChem (CID 15382495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).