5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C54H55N6O8P — CID 161172443

About 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 161172443) has the molecular formula C54H55N6O8P and a molecular weight of 947.04 g/mol. Its IUPAC name is 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 161172443
• Molecular Formula: C54H55N6O8P
• Molecular Weight: 947.04 g/mol
• Exact Mass: 946.38
• IUPAC Name: 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CC(C)(CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1)OP(C)(=O)OCc1ccccc1.CC(C)(O)CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1
• InChI: InChI=1S/C31H32N3O5P.C23H23N3O3/c1-31(2,39-40(3,36)38-21-23-10-6-4-7-11-23)18-19-37-26-16-14-24(15-17-26)27-20-34(25-12-8-5-9-13-25)29-28(27)30(35)33-22-32-29;1-23(2,28)12-13-29-18-10-8-16(9-11-18)19-14-26(17-6-4-3-5-7-17)21-20(19)22(27)25-15-24-21/h4-17,20,22H,18-19,21H2,1-3H3,(H,32,33,35);3-11,14-15,28H,12-13H2,1-2H3,(H,24,25,27)
• InChIKey: URJCDKQDUYFTJX-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 175.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.04
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 161172443) is 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is CC(C)(CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1)OP(C)(=O)OCc1ccccc1.CC(C)(O)CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.

What is the InChIKey of 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is URJCDKQDUYFTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N3O5P.C23H23N3O3/c1-31(2,39-40(3,36)38-21-23-10-6-4-7-11-23)18-19-37-26-16-14-24(15-17-26)27-20-34(25-12-8-5-9-13-25)29-28(27)30(35)33-22-32-29;1-23(2,28)12-13-29-18-10-8-16(9-11-18)19-14-26(17-6-4-3-5-7-17)21-20(19)22(27)25-15-24-21/h4-17,20,22H,18-19,21H2,1-3H3,(H,32,33,35);3-11,14-15,28H,12-13H2,1-2H3,(H,24,25,27).

What are the key properties of 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?

5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 947.04 g/mol, XLogP of 10.91, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-[3-methyl-3-[methyl(phenylmethoxy)phosphoryl]oxybutoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 161172443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).