1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione

C38H36N2O6Se — CID 15730376

About 1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 15730376) has the molecular formula C38H36N2O6Se and a molecular weight of 695.67 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 15730376
• Molecular Formula: C38H36N2O6Se
• Molecular Weight: 695.67 g/mol
• Exact Mass: 696.17
• IUPAC Name: 1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: C=CCO[C@@H]1[C@@H]([Se]c2ccccc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C38H36N2O6Se/c1-3-25-44-34-35(47-31-17-11-6-12-18-31)32(46-36(34)40-24-23-33(41)39-37(40)42)26-45-38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-19-21-30(43-2)22-20-29/h3-24,32,34-36H,1,25-26H2,2H3,(H,39,41,42)/t32-,34-,35+,36-/m1/s1
• InChIKey: HZTTWWKPAZFQRD-RQJNEPOFSA-N
• XLogP: 4.84
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.67
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione (CID 15730376) is 1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione is C=CCO[C@@H]1[C@@H]([Se]c2ccccc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is HZTTWWKPAZFQRD-RQJNEPOFSA-N. The full InChI is InChI=1S/C38H36N2O6Se/c1-3-25-44-34-35(47-31-17-11-6-12-18-31)32(46-36(34)40-24-23-33(41)39-37(40)42)26-45-38(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-19-21-30(43-2)22-20-29/h3-24,32,34-36H,1,25-26H2,2H3,(H,39,41,42)/t32-,34-,35+,36-/m1/s1.

What are the key properties of 1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 695.67 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 15730376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).