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

C38H36N10O6S — CID 139208893

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

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide (PubChem CID 139208893) has the molecular formula C38H36N10O6S and a molecular weight of 760.84 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[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)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide
• PubChem CID: 139208893
• Molecular Formula: C38H36N10O6S
• Molecular Weight: 760.84 g/mol
• Exact Mass: 760.25
• IUPAC Name: N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[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(N)(=O)=O
• InChI: InChI=1S/C38H36N10O6S/c1-46(2)24-10-13-27-30(16-24)54-31-17-25(47(3)4)11-14-28(31)38(27)29-15-23(9-12-26(29)36(50)48(38)55(40,51)52)34(49)41-18-21-5-7-22(8-6-21)19-53-35-32-33(43-20-42-32)44-37(39)45-35/h5-17,20H,18-19H2,1-4H3,(H,41,49)(H2,40,51,52)(H3,39,42,43,44,45)
• InChIKey: QFIPMPZDQDAQBQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 214.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.84
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
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)-1-oxo-2-sulfamoylspiro[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)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide (CID 139208893) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[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)-1-oxo-2-sulfamoylspiro[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)-1-oxo-2-sulfamoylspiro[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(N)(=O)=O.

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

The InChIKey is QFIPMPZDQDAQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N10O6S/c1-46(2)24-10-13-27-30(16-24)54-31-17-25(47(3)4)11-14-28(31)38(27)29-15-23(9-12-26(29)36(50)48(38)55(40,51)52)34(49)41-18-21-5-7-22(8-6-21)19-53-35-32-33(43-20-42-32)44-37(39)45-35/h5-17,20H,18-19H2,1-4H3,(H,41,49)(H2,40,51,52)(H3,39,42,43,44,45).

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

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide has a molecular weight of 760.84 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 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)-1-oxo-2-sulfamoylspiro[isoindole-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 139208893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).