[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate

C34H28N4O9 — CID 134914534

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 134914534) has the molecular formula C34H28N4O9 and a molecular weight of 636.62 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 134914534
• Molecular Formula: C34H28N4O9
• Molecular Weight: 636.62 g/mol
• Exact Mass: 636.19
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: Cc1nc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2nc1C
• InChI: InChI=1S/C34H28N4O9/c1-19-20(2)36-28-25(35-19)29(39)37-34(43)38(28)30-27(47-33(42)23-16-10-5-11-17-23)26(46-32(41)22-14-8-4-9-15-22)24(45-30)18-44-31(40)21-12-6-3-7-13-21/h3-17,24,26-27,30H,18H2,1-2H3,(H,37,39,43)/t24-,26-,27-,30-/m1/s1
• InChIKey: IVOQVVUYRTUYFS-BQOYKFDPSA-N
• XLogP: 3.30
• TPSA: 168.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.62
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate (CID 134914534) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate is Cc1nc2c(=O)[nH]c(=O)n([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2nc1C.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is IVOQVVUYRTUYFS-BQOYKFDPSA-N. The full InChI is InChI=1S/C34H28N4O9/c1-19-20(2)36-28-25(35-19)29(39)37-34(43)38(28)30-27(47-33(42)23-16-10-5-11-17-23)26(46-32(41)22-14-8-4-9-15-22)24(45-30)18-44-31(40)21-12-6-3-7-13-21/h3-17,24,26-27,30H,18H2,1-2H3,(H,37,39,43)/t24-,26-,27-,30-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 636.62 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxopteridin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134914534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).