[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate

C33H30N4O11 — CID 99688936

About [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate

[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate (PubChem CID 99688936) has the molecular formula C33H30N4O11 and a molecular weight of 658.62 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 99688936
• Molecular Formula: C33H30N4O11
• Molecular Weight: 658.62 g/mol
• Exact Mass: 658.19
• IUPAC Name: [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate
• SMILES: CCOC(=O)CNc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C33H30N4O11/c1-2-44-24(38)18-34-27-28(39)35-33(43)37(36-27)29-26(48-32(42)22-16-10-5-11-17-22)25(47-31(41)21-14-8-4-9-15-21)23(46-29)19-45-30(40)20-12-6-3-7-13-20/h3-17,23,25-26,29H,2,18-19H2,1H3,(H,34,36)(H,35,39,43)/t23-,25+,26-,29-/m0/s1
• InChIKey: YIBGABDTNWKKJI-NRCOOORZSA-N
• XLogP: 2.11
• TPSA: 194.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.62
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate (CID 99688936) is [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate is CCOC(=O)CNc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate?

The InChIKey is YIBGABDTNWKKJI-NRCOOORZSA-N. The full InChI is InChI=1S/C33H30N4O11/c1-2-44-24(38)18-34-27-28(39)35-33(43)37(36-27)29-26(48-32(42)22-16-10-5-11-17-22)25(47-31(41)21-14-8-4-9-15-21)23(46-29)19-45-30(40)20-12-6-3-7-13-20/h3-17,23,25-26,29H,2,18-19H2,1H3,(H,34,36)(H,35,39,43)/t23-,25+,26-,29-/m0/s1.

What are the key properties of [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate?

[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 658.62 g/mol, XLogP of 2.11, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 99688936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).