[(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate

C31H24N6O15 — CID 124937323

About [(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate

[(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate (PubChem CID 124937323) has the molecular formula C31H24N6O15 and a molecular weight of 720.56 g/mol. Its IUPAC name is [(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate
• PubChem CID: 124937323
• Molecular Formula: C31H24N6O15
• Molecular Weight: 720.56 g/mol
• Exact Mass: 720.13
• IUPAC Name: [(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate
• SMILES: Cc1nn([C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C31H24N6O15/c1-16-27(38)32-31(42)34(33-16)25-14-23(51-29(40)18-4-10-21(11-5-18)36(45)46)26(52-30(41)19-6-12-22(13-7-19)37(47)48)24(50-25)15-49-28(39)17-2-8-20(9-3-17)35(43)44/h2-13,23-26H,14-15H2,1H3,(H,32,38,42)/t23-,24+,25-,26+/m0/s1
• InChIKey: MIFXJGYIGLJNNL-ROXDYWFKSA-N
• XLogP: 2.56
• TPSA: 285.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.56
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate?

The IUPAC name of [(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate (CID 124937323) is [(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate.

What is the SMILES notation for [(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate?

The canonical SMILES for [(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate is Cc1nn([C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate?

The InChIKey is MIFXJGYIGLJNNL-ROXDYWFKSA-N. The full InChI is InChI=1S/C31H24N6O15/c1-16-27(38)32-31(42)34(33-16)25-14-23(51-29(40)18-4-10-21(11-5-18)36(45)46)26(52-30(41)19-6-12-22(13-7-19)37(47)48)24(50-25)15-49-28(39)17-2-8-20(9-3-17)35(43)44/h2-13,23-26H,14-15H2,1H3,(H,32,38,42)/t23-,24+,25-,26+/m0/s1.

What are the key properties of [(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate?

[(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 720.56 g/mol, XLogP of 2.56, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 124937323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).