2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate

C19H19Cl2N3O9 — CID 15289340

About 2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate

2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate (PubChem CID 15289340) has the molecular formula C19H19Cl2N3O9 and a molecular weight of 504.28 g/mol. Its IUPAC name is 2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate.

Molecular Properties

• Compound Name: 2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate
• PubChem CID: 15289340
• Molecular Formula: C19H19Cl2N3O9
• Molecular Weight: 504.28 g/mol
• Exact Mass: 503.05
• IUPAC Name: 2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)OCCc3c(Cl)cc(Cl)cc3[N+](=O)[O-])O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H19Cl2N3O9/c1-9-7-23(18(27)22-17(9)26)16-6-14(25)15(33-16)8-32-19(28)31-3-2-11-12(21)4-10(20)5-13(11)24(29)30/h4-5,7,14-16,25H,2-3,6,8H2,1H3,(H,22,26,27)/t14-,15+,16+/m0/s1
• InChIKey: GKJZZXKDSIOQIM-ARFHVFGLSA-N
• XLogP: 2.10
• TPSA: 162.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.28
LogP ≤ 5	2.10
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'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate?

The IUPAC name of 2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate (CID 15289340) is 2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate.

What is the SMILES notation for 2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate?

The canonical SMILES for 2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate is Cc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)OCCc3c(Cl)cc(Cl)cc3[N+](=O)[O-])O2)c(=O)[nH]c1=O.

What is the InChIKey of 2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate?

The InChIKey is GKJZZXKDSIOQIM-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H19Cl2N3O9/c1-9-7-23(18(27)22-17(9)26)16-6-14(25)15(33-16)8-32-19(28)31-3-2-11-12(21)4-10(20)5-13(11)24(29)30/h4-5,7,14-16,25H,2-3,6,8H2,1H3,(H,22,26,27)/t14-,15+,16+/m0/s1.

What are the key properties of 2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate?

2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate has a molecular weight of 504.28 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichloro-6-nitrophenyl)ethyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl carbonate is sourced from PubChem (CID 15289340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).