1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C24H20IN5O7 — CID 57145486

About 1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 57145486) has the molecular formula C24H20IN5O7 and a molecular weight of 617.36 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 57145486
• Molecular Formula: C24H20IN5O7
• Molecular Weight: 617.36 g/mol
• Exact Mass: 617.04
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@@H]2O[C@@](CI)(N=[N+]=[N-])[C@](O)(C(=O)c3ccccc3)[C@]2(O)C(=O)c2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C24H20IN5O7/c1-14-12-30(21(34)27-19(14)33)20-23(35,17(31)15-8-4-2-5-9-15)24(36,22(13-25,37-20)28-29-26)18(32)16-10-6-3-7-11-16/h2-12,20,35-36H,13H2,1H3,(H,27,33,34)/t20-,22-,23+,24-/m1/s1
• InChIKey: ZXIRTZCNWOZPDG-CAUSLRQDSA-N
• XLogP: 2.04
• TPSA: 187.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.36
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 57145486) is 1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@@](CI)(N=[N+]=[N-])[C@](O)(C(=O)c3ccccc3)[C@]2(O)C(=O)c2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is ZXIRTZCNWOZPDG-CAUSLRQDSA-N. The full InChI is InChI=1S/C24H20IN5O7/c1-14-12-30(21(34)27-19(14)33)20-23(35,17(31)15-8-4-2-5-9-15)24(36,22(13-25,37-20)28-29-26)18(32)16-10-6-3-7-11-16/h2-12,20,35-36H,13H2,1H3,(H,27,33,34)/t20-,22-,23+,24-/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 617.36 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 57145486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).