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

C₃₉H₃₇N₉O₆S — CID 139208894

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

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-methylsulfonyl-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide (PubChem CID 139208894) has the molecular formula C₃₉H₃₇N₉O₆S and a molecular weight of 759.85 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-methylsulfonyl-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-methylsulfonyl-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide
• PubChem CID: 139208894
• Molecular Formula: C₃₉H₃₇N₉O₆S
• Molecular Weight: 759.85 g/mol
• Exact Mass: 759.26
• IUPAC Name: N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-methylsulfonyl-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(C)(=O)=O
• InChI: InChI=1S/C39H37N9O6S/c1-46(2)25-11-14-28-31(17-25)54-32-18-26(47(3)4)12-15-29(32)39(28)30-16-24(10-13-27(30)37(50)48(39)55(5,51)52)35(49)41-19-22-6-8-23(9-7-22)20-53-36-33-34(43-21-42-33)44-38(40)45-36/h6-18,21H,19-20H2,1-5H3,(H,41,49)(H3,40,42,43,44,45)
• InChIKey: DDOLOYCUXYYNQE-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 188.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.85
LogP ≤ 5	4.39
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-methylsulfonyl-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-methylsulfonyl-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide (CID 139208894) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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(C)(=O)=O.

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

The InChIKey is DDOLOYCUXYYNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N9O6S/c1-46(2)25-11-14-28-31(17-25)54-32-18-26(47(3)4)12-15-29(32)39(28)30-16-24(10-13-27(30)37(50)48(39)55(5,51)52)35(49)41-19-22-6-8-23(9-7-22)20-53-36-33-34(43-21-42-33)44-38(40)45-36/h6-18,21H,19-20H2,1-5H3,(H,41,49)(H3,40,42,43,44,45).

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

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-3',6'-bis(dimethylamino)-2-methylsulfonyl-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide has a molecular weight of 759.85 g/mol, XLogP of 4.39, 9 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-methylsulfonyl-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 139208894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139208894 — identifiers, structure, computed properties (public domain)

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