1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione

C36H35N3O9 — CID 101369933

About 1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 101369933) has the molecular formula C36H35N3O9 and a molecular weight of 653.69 g/mol. Its IUPAC name is 1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 101369933
• Molecular Formula: C36H35N3O9
• Molecular Weight: 653.69 g/mol
• Exact Mass: 653.24
• IUPAC Name: 1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CCOc1c(N[C@@H]2C[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@H]2n2ccc(=O)[nH]c2=O)c(=O)c1=O
• InChI: InChI=1S/C36H35N3O9/c1-4-46-33-30(31(41)32(33)42)37-28-20-27(48-34(28)39-19-18-29(40)38-35(39)43)21-47-36(22-8-6-5-7-9-22,23-10-14-25(44-2)15-11-23)24-12-16-26(45-3)17-13-24/h5-19,27-28,34,37H,4,20-21H2,1-3H3,(H,38,40,43)/t27-,28+,34+/m0/s1
• InChIKey: YFMROAQVUUPVNW-HBVNVMGMSA-N
• XLogP: 3.33
• TPSA: 147.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.69
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione (CID 101369933) is 1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione is CCOc1c(N[C@@H]2C[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@H]2n2ccc(=O)[nH]c2=O)c(=O)c1=O.

What is the InChIKey of 1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is YFMROAQVUUPVNW-HBVNVMGMSA-N. The full InChI is InChI=1S/C36H35N3O9/c1-4-46-33-30(31(41)32(33)42)37-28-20-27(48-34(28)39-19-18-29(40)38-35(39)43)21-47-36(22-8-6-5-7-9-22,23-10-14-25(44-2)15-11-23)24-12-16-26(45-3)17-13-24/h5-19,27-28,34,37H,4,20-21H2,1-3H3,(H,38,40,43)/t27-,28+,34+/m0/s1.

What are the key properties of 1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 653.69 g/mol, XLogP of 3.33, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101369933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).