N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide

C43H46N10O5S — CID 139208892

About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide (PubChem CID 139208892) has the molecular formula C43H46N10O5S and a molecular weight of 814.97 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide
• PubChem CID: 139208892
• Molecular Formula: C43H46N10O5S
• Molecular Weight: 814.97 g/mol
• Exact Mass: 814.34
• IUPAC Name: N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide
• SMILES: CN(C)c1ccc2c(c1)C(C)(C)c1cc(N(C)C)ccc1C21c2cc(C(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)N1S(=O)(=O)N(C)C
• InChI: InChI=1S/C43H46N10O5S/c1-42(2)34-20-28(50(3)4)14-17-31(34)43(32-18-15-29(51(5)6)21-35(32)42)33-19-27(13-16-30(33)40(55)53(43)59(56,57)52(7)8)38(54)45-22-25-9-11-26(12-10-25)23-58-39-36-37(47-24-46-36)48-41(44)49-39/h9-21,24H,22-23H2,1-8H3,(H,45,54)(H3,44,46,47,48,49)
• InChIKey: XHDQRONMXAVBSX-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 182.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.97
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide?

The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide (CID 139208892) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide.

What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide?

The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide is CN(C)c1ccc2c(c1)C(C)(C)c1cc(N(C)C)ccc1C21c2cc(C(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)N1S(=O)(=O)N(C)C.

What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide?

The InChIKey is XHDQRONMXAVBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N10O5S/c1-42(2)34-20-28(50(3)4)14-17-31(34)43(32-18-15-29(51(5)6)21-35(32)42)33-19-27(13-16-30(33)40(55)53(43)59(56,57)52(7)8)38(54)45-22-25-9-11-26(12-10-25)23-58-39-36-37(47-24-46-36)48-41(44)49-39/h9-21,24H,22-23H2,1-8H3,(H,45,54)(H3,44,46,47,48,49).

What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide?

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide has a molecular weight of 814.97 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,7-bis(dimethylamino)-2'-(dimethylsulfamoyl)-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-isoindole]-5'-carboxamide is sourced from PubChem (CID 139208892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).