1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one

C30H30ClN3O6 — CID 169068338

About 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one

1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one (PubChem CID 169068338) has the molecular formula C30H30ClN3O6 and a molecular weight of 564.04 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
• PubChem CID: 169068338
• Molecular Formula: C30H30ClN3O6
• Molecular Weight: 564.04 g/mol
• Exact Mass: 563.18
• IUPAC Name: 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
• SMILES: COc1ccc(C(O[C@H]2C[C@H](n3ccc(NO)nc3=O)O[C@@]2(CO)CCl)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H30ClN3O6/c1-38-24-14-12-23(13-15-24)30(21-8-4-2-5-9-21,22-10-6-3-7-11-22)39-25-18-27(40-29(25,19-31)20-35)34-17-16-26(33-37)32-28(34)36/h2-17,25,27,35,37H,18-20H2,1H3,(H,32,33,36)/t25-,27+,29+/m0/s1
• InChIKey: JXVIXGPLPMMGDJ-BOSLPAGOSA-N
• XLogP: 4.32
• TPSA: 115.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.04
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?

The IUPAC name of 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one (CID 169068338) is 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one.

What is the SMILES notation for 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?

The canonical SMILES for 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one is COc1ccc(C(O[C@H]2C[C@H](n3ccc(NO)nc3=O)O[C@@]2(CO)CCl)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?

The InChIKey is JXVIXGPLPMMGDJ-BOSLPAGOSA-N. The full InChI is InChI=1S/C30H30ClN3O6/c1-38-24-14-12-23(13-15-24)30(21-8-4-2-5-9-21,22-10-6-3-7-11-22)39-25-18-27(40-29(25,19-31)20-35)34-17-16-26(33-37)32-28(34)36/h2-17,25,27,35,37H,18-20H2,1H3,(H,32,33,36)/t25-,27+,29+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?

1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one has a molecular weight of 564.04 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-(chloromethyl)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one is sourced from PubChem (CID 169068338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).