5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione

C38H35N5O6 — CID 20778049

About 5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione

5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 20778049) has the molecular formula C38H35N5O6 and a molecular weight of 657.73 g/mol. Its IUPAC name is 5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 20778049
• Molecular Formula: C38H35N5O6
• Molecular Weight: 657.73 g/mol
• Exact Mass: 657.26
• IUPAC Name: 5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(-c4cn(Cc5ccccc5)nn4)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C38H35N5O6/c1-47-30-19-17-29(18-20-30)38(27-13-7-3-8-14-27,28-15-9-4-10-16-28)48-25-34-33(44)21-35(49-34)43-23-31(36(45)39-37(43)46)32-24-42(41-40-32)22-26-11-5-2-6-12-26/h2-20,23-24,33-35,44H,21-22,25H2,1H3,(H,39,45,46)/t33-,34+,35+/m0/s1
• InChIKey: KVDGKWPOWKJAFF-BMPTZRATSA-N
• XLogP: 4.51
• TPSA: 133.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.73
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 20778049) is 5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(-c4cn(Cc5ccccc5)nn4)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is KVDGKWPOWKJAFF-BMPTZRATSA-N. The full InChI is InChI=1S/C38H35N5O6/c1-47-30-19-17-29(18-20-30)38(27-13-7-3-8-14-27,28-15-9-4-10-16-28)48-25-34-33(44)21-35(49-34)43-23-31(36(45)39-37(43)46)32-24-42(41-40-32)22-26-11-5-2-6-12-26/h2-20,23-24,33-35,44H,21-22,25H2,1H3,(H,39,45,46)/t33-,34+,35+/m0/s1.

What are the key properties of 5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?

5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 657.73 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 20778049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).