[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate

C38H29N5O8 — CID 175676974

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 175676974) has the molecular formula C38H29N5O8 and a molecular weight of 683.68 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 175676974
• Molecular Formula: C38H29N5O8
• Molecular Weight: 683.68 g/mol
• Exact Mass: 683.20
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: [H]/N=c1\ncn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2[nH]c(=O)c(-c3ccccc3)nc12
• InChI: InChI=1S/C38H29N5O8/c39-32-29-33(42-34(44)28(41-29)23-13-5-1-6-14-23)43(22-40-32)35-31(51-38(47)26-19-11-4-12-20-26)30(50-37(46)25-17-9-3-10-18-25)27(49-35)21-48-36(45)24-15-7-2-8-16-24/h1-20,22,27,30-31,35,39H,21H2,(H,42,44)/b39-32-/t27-,30-,31-,35-/m1/s1
• InChIKey: WIWVMMKYJPBRGZ-RFJREFBXSA-N
• XLogP: 4.47
• TPSA: 175.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.68
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
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-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate (CID 175676974) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate is [H]/N=c1\ncn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2[nH]c(=O)c(-c3ccccc3)nc12.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is WIWVMMKYJPBRGZ-RFJREFBXSA-N. The full InChI is InChI=1S/C38H29N5O8/c39-32-29-33(42-34(44)28(41-29)23-13-5-1-6-14-23)43(22-40-32)35-31(51-38(47)26-19-11-4-12-20-26)30(50-37(46)25-17-9-3-10-18-25)27(49-35)21-48-36(45)24-15-7-2-8-16-24/h1-20,22,27,30-31,35,39H,21H2,(H,42,44)/b39-32-/t27-,30-,31-,35-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 683.68 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 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-(4-imino-7-oxo-6-phenyl-8H-pteridin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 175676974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).