9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine

C24H31N6O8PS — CID 143412563

About 9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine

9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine (PubChem CID 143412563) has the molecular formula C24H31N6O8PS and a molecular weight of 594.59 g/mol. Its IUPAC name is 9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine
• PubChem CID: 143412563
• Molecular Formula: C24H31N6O8PS
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.17
• IUPAC Name: 9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine
• SMILES: CC1CC(COP2OOCCC(c3cccc(S(=O)(=O)N4CCOCC4)c3)O2)OC1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C24H31N6O8PS/c1-16-11-18(36-24(16)30-15-28-21-22(25)26-14-27-23(21)30)13-35-39-37-20(5-8-34-38-39)17-3-2-4-19(12-17)40(31,32)29-6-9-33-10-7-29/h2-4,12,14-16,18,20,24H,5-11,13H2,1H3,(H2,25,26,27)
• InChIKey: BBMQULZUVDJYHJ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 162.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine?

The IUPAC name of 9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine (CID 143412563) is 9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine.

What is the SMILES notation for 9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine?

The canonical SMILES for 9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine is CC1CC(COP2OOCCC(c3cccc(S(=O)(=O)N4CCOCC4)c3)O2)OC1n1cnc2c(N)ncnc21.

What is the InChIKey of 9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine?

The InChIKey is BBMQULZUVDJYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N6O8PS/c1-16-11-18(36-24(16)30-15-28-21-22(25)26-14-27-23(21)30)13-35-39-37-20(5-8-34-38-39)17-3-2-4-19(12-17)40(31,32)29-6-9-33-10-7-29/h2-4,12,14-16,18,20,24H,5-11,13H2,1H3,(H2,25,26,27).

What are the key properties of 9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine?

9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine has a molecular weight of 594.59 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-methyl-5-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4,3-trioxaphosphepan-3-yl]oxymethyl]oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 143412563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).