1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one

C47H41N3O4 — CID 101072596

About 1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one

1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one (PubChem CID 101072596) has the molecular formula C47H41N3O4 and a molecular weight of 711.86 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one
• PubChem CID: 101072596
• Molecular Formula: C47H41N3O4
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.31
• IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one
• SMILES: O=c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)ccn1[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1
• InChI: InChI=1S/C47H41N3O4/c51-41-33-44(54-42(41)34-53-47(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40)50-32-31-43(48-45(50)52)49-46(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37/h1-32,41-42,44,51H,33-34H2,(H,48,49,52)/t41-,42+,44+/m0/s1
• InChIKey: XSFHHSYZGOCSHI-RXAPTJIMSA-N
• XLogP: 8.30
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one?

The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one (CID 101072596) is 1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one.

What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one?

The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one is O=c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)ccn1[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1.

What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one?

The InChIKey is XSFHHSYZGOCSHI-RXAPTJIMSA-N. The full InChI is InChI=1S/C47H41N3O4/c51-41-33-44(54-42(41)34-53-47(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40)50-32-31-43(48-45(50)52)49-46(35-19-7-1-8-20-35,36-21-9-2-10-22-36)37-23-11-3-12-24-37/h1-32,41-42,44,51H,33-34H2,(H,48,49,52)/t41-,42+,44+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one?

1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one has a molecular weight of 711.86 g/mol, XLogP of 8.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one is sourced from PubChem (CID 101072596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).