1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione

C31H41N4O6P — CID 19689141

About 1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione

1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione (PubChem CID 19689141) has the molecular formula C31H41N4O6P and a molecular weight of 596.67 g/mol. Its IUPAC name is 1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione
• PubChem CID: 19689141
• Molecular Formula: C31H41N4O6P
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.28
• IUPAC Name: 1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione
• SMILES: CCOCn1cnc2c1c(=O)n(CCCCP(=O)(OC(C)Cc1ccccc1)OC(C)Cc1ccccc1)c(=O)n2C
• InChI: InChI=1S/C31H41N4O6P/c1-5-39-23-34-22-32-29-28(34)30(36)35(31(37)33(29)4)18-12-13-19-42(38,40-24(2)20-26-14-8-6-9-15-26)41-25(3)21-27-16-10-7-11-17-27/h6-11,14-17,22,24-25H,5,12-13,18-21,23H2,1-4H3
• InChIKey: SQOBDGLQKHPMMC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 106.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione?

The IUPAC name of 1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione (CID 19689141) is 1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione.

What is the SMILES notation for 1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione?

The canonical SMILES for 1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione is CCOCn1cnc2c1c(=O)n(CCCCP(=O)(OC(C)Cc1ccccc1)OC(C)Cc1ccccc1)c(=O)n2C.

What is the InChIKey of 1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione?

The InChIKey is SQOBDGLQKHPMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N4O6P/c1-5-39-23-34-22-32-29-28(34)30(36)35(31(37)33(29)4)18-12-13-19-42(38,40-24(2)20-26-14-8-6-9-15-26)41-25(3)21-27-16-10-7-11-17-27/h6-11,14-17,22,24-25H,5,12-13,18-21,23H2,1-4H3.

What are the key properties of 1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione?

1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione has a molecular weight of 596.67 g/mol, XLogP of 5.16, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 19689141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).