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

C40H40N10O6S — CID 139208876

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

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide (PubChem CID 139208876) has the molecular formula C40H40N10O6S and a molecular weight of 788.89 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide
• PubChem CID: 139208876
• Molecular Formula: C40H40N10O6S
• Molecular Weight: 788.89 g/mol
• Exact Mass: 788.29
• IUPAC Name: N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide
• SMILES: CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21c2cc(C(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)ccc2C(=O)N1S(=O)(=O)N(C)C
• InChI: InChI=1S/C40H40N10O6S/c1-47(2)26-12-15-29-32(18-26)56-33-19-27(48(3)4)13-16-30(33)40(29)31-17-25(11-14-28(31)38(52)50(40)57(53,54)49(5)6)36(51)42-20-23-7-9-24(10-8-23)21-55-37-34-35(44-22-43-34)45-39(41)46-37/h7-19,22H,20-21H2,1-6H3,(H,42,51)(H3,41,43,44,45,46)
• InChIKey: HPERYZVIIUTEJR-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 192.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.89
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]-3',6'-bis(dimethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide?

The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide (CID 139208876) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide.

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

The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide is CN(C)c1ccc2c(c1)Oc1cc(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]-3',6'-bis(dimethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide?

The InChIKey is HPERYZVIIUTEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N10O6S/c1-47(2)26-12-15-29-32(18-26)56-33-19-27(48(3)4)13-16-30(33)40(29)31-17-25(11-14-28(31)38(52)50(40)57(53,54)49(5)6)36(51)42-20-23-7-9-24(10-8-23)21-55-37-34-35(44-22-43-34)45-39(41)46-37/h7-19,22H,20-21H2,1-6H3,(H,42,51)(H3,41,43,44,45,46).

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

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide has a molecular weight of 788.89 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 139208876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).