4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one

C40H41N3O9 — CID 21356198

About 4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one (PubChem CID 21356198) has the molecular formula C40H41N3O9 and a molecular weight of 707.78 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 21356198
• Molecular Formula: C40H41N3O9
• Molecular Weight: 707.78 g/mol
• Exact Mass: 707.28
• IUPAC Name: 4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one
• SMILES: COCCO[C@@H]1[C@H](O)[C@@H](C(OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(=O)c2ccccc2)O[C@H]1n1ccc(N)nc1=O
• InChI: InChI=1S/C40H41N3O9/c1-47-24-25-50-37-34(45)35(51-38(37)43-23-22-32(41)42-39(43)46)36(33(44)26-10-6-4-7-11-26)52-40(27-12-8-5-9-13-27,28-14-18-30(48-2)19-15-28)29-16-20-31(49-3)21-17-29/h4-23,34-38,45H,24-25H2,1-3H3,(H2,41,42,46)/t34-,35+,36?,37-,38-/m1/s1
• InChIKey: ANTOXKSKGAOCKN-XRHBTFAVSA-N
• XLogP: 4.39
• TPSA: 153.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.78
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one (CID 21356198) is 4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one is COCCO[C@@H]1[C@H](O)[C@@H](C(OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(=O)c2ccccc2)O[C@H]1n1ccc(N)nc1=O.

What is the InChIKey of 4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one?

The InChIKey is ANTOXKSKGAOCKN-XRHBTFAVSA-N. The full InChI is InChI=1S/C40H41N3O9/c1-47-24-25-50-37-34(45)35(51-38(37)43-23-22-32(41)42-39(43)46)36(33(44)26-10-6-4-7-11-26)52-40(27-12-8-5-9-13-27,28-14-18-30(48-2)19-15-28)29-16-20-31(49-3)21-17-29/h4-23,34-38,45H,24-25H2,1-3H3,(H2,41,42,46)/t34-,35+,36?,37-,38-/m1/s1.

What are the key properties of 4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 707.78 g/mol, XLogP of 4.39, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3R,4R,5S)-5-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-2-oxo-2-phenylethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 21356198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).