2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate

C21H25N3O11 — CID 67675021

About 2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate

2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate (PubChem CID 67675021) has the molecular formula C21H25N3O11 and a molecular weight of 495.44 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate.

Molecular Properties

• Compound Name: 2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate
• PubChem CID: 67675021
• Molecular Formula: C21H25N3O11
• Molecular Weight: 495.44 g/mol
• Exact Mass: 495.15
• IUPAC Name: 2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate
• SMILES: COc1cc(CCOC(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2O)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C21H25N3O11/c1-11-9-23(20(27)22-19(11)26)18-8-14(25)17(35-18)10-34-21(28)33-5-4-12-6-15(31-2)16(32-3)7-13(12)24(29)30/h6-7,9,14,17-18,25H,4-5,8,10H2,1-3H3,(H,22,26,27)/t14?,17-,18-/m1/s1
• InChIKey: VLPFYJJLCWZGJF-KNHHTTPFSA-N
• XLogP: 0.81
• TPSA: 181.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.44
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate?

The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate (CID 67675021) is 2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate.

What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate?

The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate is COc1cc(CCOC(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2O)c([N+](=O)[O-])cc1OC.

What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate?

The InChIKey is VLPFYJJLCWZGJF-KNHHTTPFSA-N. The full InChI is InChI=1S/C21H25N3O11/c1-11-9-23(20(27)22-19(11)26)18-8-14(25)17(35-18)10-34-21(28)33-5-4-12-6-15(31-2)16(32-3)7-13(12)24(29)30/h6-7,9,14,17-18,25H,4-5,8,10H2,1-3H3,(H,22,26,27)/t14?,17-,18-/m1/s1.

What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate?

2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate has a molecular weight of 495.44 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,5-dimethoxy-2-nitrophenyl)ethyl [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate is sourced from PubChem (CID 67675021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).