dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite

C37H36N3O5P — CID 138555911

About dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite

dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite (PubChem CID 138555911) has the molecular formula C37H36N3O5P and a molecular weight of 633.69 g/mol. Its IUPAC name is dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite.

Molecular Properties

• Compound Name: dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite
• PubChem CID: 138555911
• Molecular Formula: C37H36N3O5P
• Molecular Weight: 633.69 g/mol
• Exact Mass: 633.24
• IUPAC Name: dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite
• SMILES: CC(C)(CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1)OP(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C37H36N3O5P/c1-37(2,45-46(43-25-28-12-6-3-7-13-28)44-26-29-14-8-4-9-15-29)22-23-42-32-20-18-30(19-21-32)33-24-40(31-16-10-5-11-17-31)35-34(33)36(41)39-27-38-35/h3-21,24,27H,22-23,25-26H2,1-2H3,(H,38,39,41)
• InChIKey: KPNREPAQVHRBEV-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 87.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite?

The IUPAC name of dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite (CID 138555911) is dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite.

What is the SMILES notation for dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite?

The canonical SMILES for dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite is CC(C)(CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1)OP(OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite?

The InChIKey is KPNREPAQVHRBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N3O5P/c1-37(2,45-46(43-25-28-12-6-3-7-13-28)44-26-29-14-8-4-9-15-29)22-23-42-32-20-18-30(19-21-32)33-24-40(31-16-10-5-11-17-31)35-34(33)36(41)39-27-38-35/h3-21,24,27H,22-23,25-26H2,1-2H3,(H,38,39,41).

What are the key properties of dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite?

dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite has a molecular weight of 633.69 g/mol, XLogP of 8.61, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite is sourced from PubChem (CID 138555911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).