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

C38H34N8O5 — CID 139208887

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

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 139208887) has the molecular formula C38H34N8O5 and a molecular weight of 682.74 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-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-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• PubChem CID: 139208887
• Molecular Formula: C38H34N8O5
• Molecular Weight: 682.74 g/mol
• Exact Mass: 682.27
• IUPAC Name: N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• SMILES: CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc21
• InChI: InChI=1S/C38H34N8O5/c1-45(2)24-10-13-27-30(16-24)50-31-17-25(46(3)4)11-14-28(31)38(27)29-15-23(9-12-26(29)36(48)51-38)34(47)40-18-21-5-7-22(8-6-21)19-49-35-32-33(42-20-41-32)43-37(39)44-35/h5-17,20H,18-19H2,1-4H3,(H,40,47)(H3,39,41,42,43,44)
• InChIKey: SGTJVZRJRGKCTN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 160.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.74
LogP ≤ 5	5.14
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]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-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-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 139208887) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-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-oxospiro[2-benzofuran-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-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc21.

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

The InChIKey is SGTJVZRJRGKCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N8O5/c1-45(2)24-10-13-27-30(16-24)50-31-17-25(46(3)4)11-14-28(31)38(27)29-15-23(9-12-26(29)36(48)51-38)34(47)40-18-21-5-7-22(8-6-21)19-49-35-32-33(42-20-41-32)43-37(39)44-35/h5-17,20H,18-19H2,1-4H3,(H,40,47)(H3,39,41,42,43,44).

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

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 682.74 g/mol, XLogP of 5.14, 8 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]-3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 139208887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).