methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate

C25H36N6O8S — CID 11621196

About methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate

methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate (PubChem CID 11621196) has the molecular formula C25H36N6O8S and a molecular weight of 580.66 g/mol. Its IUPAC name is methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate
• PubChem CID: 11621196
• Molecular Formula: C25H36N6O8S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.23
• IUPAC Name: methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN(C[C@@H](O)CO)S(=O)(=O)c3cccc(CC(=O)OC)c3)c2n1
• InChI: InChI=1S/C25H36N6O8S/c1-3-4-12-39-24-28-22(26)21-23(29-24)31(25(35)27-21)11-6-5-10-30(15-18(33)16-32)40(36,37)19-9-7-8-17(13-19)14-20(34)38-2/h7-9,13,18,32-33H,3-6,10-12,14-16H2,1-2H3,(H,27,35)(H2,26,28,29)/t18-/m1/s1
• InChIKey: SJBHSNYYJDEUFX-GOSISDBHSA-N
• XLogP: 0.42
• TPSA: 202.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate (CID 11621196) is methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN(C[C@@H](O)CO)S(=O)(=O)c3cccc(CC(=O)OC)c3)c2n1.

What is the InChIKey of methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate?

The InChIKey is SJBHSNYYJDEUFX-GOSISDBHSA-N. The full InChI is InChI=1S/C25H36N6O8S/c1-3-4-12-39-24-28-22(26)21-23(29-24)31(25(35)27-21)11-6-5-10-30(15-18(33)16-32)40(36,37)19-9-7-8-17(13-19)14-20(34)38-2/h7-9,13,18,32-33H,3-6,10-12,14-16H2,1-2H3,(H,27,35)(H2,26,28,29)/t18-/m1/s1.

What are the key properties of methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate?

methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate has a molecular weight of 580.66 g/mol, XLogP of 0.42, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate is sourced from PubChem (CID 11621196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).