[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate

C38H29N5O9 — CID 101218828

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate (PubChem CID 101218828) has the molecular formula C38H29N5O9 and a molecular weight of 699.68 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 101218828
• Molecular Formula: C38H29N5O9
• Molecular Weight: 699.68 g/mol
• Exact Mass: 699.20
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate
• SMILES: Cn1c(=O)c2nc(-c3ccccc3)nnc2n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1=O
• InChI: InChI=1S/C38H29N5O9/c1-42-33(44)28-32(41-40-31(39-28)23-14-6-2-7-15-23)43(38(42)48)34-30(52-37(47)26-20-12-5-13-21-26)29(51-36(46)25-18-10-4-11-19-25)27(50-34)22-49-35(45)24-16-8-3-9-17-24/h2-21,27,29-30,34H,22H2,1H3/t27-,29-,30-,34-/m1/s1
• InChIKey: RDIQSIYAACYINJ-WIFIACMTSA-N
• XLogP: 3.76
• TPSA: 170.80 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.68
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
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 [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate (CID 101218828) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate is Cn1c(=O)c2nc(-c3ccccc3)nnc2n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is RDIQSIYAACYINJ-WIFIACMTSA-N. The full InChI is InChI=1S/C38H29N5O9/c1-42-33(44)28-32(41-40-31(39-28)23-14-6-2-7-15-23)43(38(42)48)34-30(52-37(47)26-20-12-5-13-21-26)29(51-36(46)25-18-10-4-11-19-25)27(50-34)22-49-35(45)24-16-8-3-9-17-24/h2-21,27,29-30,34H,22H2,1H3/t27-,29-,30-,34-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 699.68 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-methyl-5,7-dioxo-3-phenylpyrimido[5,4-e][1,2,4]triazin-8-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 101218828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).