4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide

C28H26N8O6 — CID 20794080

About 4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide

4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide (PubChem CID 20794080) has the molecular formula C28H26N8O6 and a molecular weight of 570.57 g/mol. Its IUPAC name is 4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide
• PubChem CID: 20794080
• Molecular Formula: C28H26N8O6
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.20
• IUPAC Name: 4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide
• SMILES: Nc1ncnc2c1ncn2C1OC(CNC(=O)/C=C/c2ccc(C(=O)Nc3cccc4c3CNC4=O)cc2)C(O)C1O
• InChI: InChI=1S/C28H26N8O6/c29-24-21-25(33-12-32-24)36(13-34-21)28-23(39)22(38)19(42-28)11-30-20(37)9-6-14-4-7-15(8-5-14)26(40)35-18-3-1-2-16-17(18)10-31-27(16)41/h1-9,12-13,19,22-23,28,38-39H,10-11H2,(H,30,37)(H,31,41)(H,35,40)(H2,29,32,33)/b9-6+
• InChIKey: BTPBEKFFXPFMQA-RMKNXTFCSA-N
• XLogP: 0.35
• TPSA: 206.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide?

The IUPAC name of 4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide (CID 20794080) is 4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide.

What is the SMILES notation for 4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide?

The canonical SMILES for 4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide is Nc1ncnc2c1ncn2C1OC(CNC(=O)/C=C/c2ccc(C(=O)Nc3cccc4c3CNC4=O)cc2)C(O)C1O.

What is the InChIKey of 4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide?

The InChIKey is BTPBEKFFXPFMQA-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H26N8O6/c29-24-21-25(33-12-32-24)36(13-34-21)28-23(39)22(38)19(42-28)11-30-20(37)9-6-14-4-7-15(8-5-14)26(40)35-18-3-1-2-16-17(18)10-31-27(16)41/h1-9,12-13,19,22-23,28,38-39H,10-11H2,(H,30,37)(H,31,41)(H,35,40)(H2,29,32,33)/b9-6+.

What are the key properties of 4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide?

4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide has a molecular weight of 570.57 g/mol, XLogP of 0.35, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(1-oxo-2,3-dihydroisoindol-4-yl)benzamide is sourced from PubChem (CID 20794080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).