ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C35H43N7O9 — CID 163147777

About ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163147777) has the molecular formula C35H43N7O9 and a molecular weight of 705.77 g/mol. Its IUPAC name is ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 163147777
• Molecular Formula: C35H43N7O9
• Molecular Weight: 705.77 g/mol
• Exact Mass: 705.31
• IUPAC Name: ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCCCCCC(C)(O)C1Cc2c(c(CO)c3c(c2OC)C(=CCN2C=CNC2N2CN=C4C(=O)N=C(N)N=C42)C(C=O)=C(C(=O)OCC)O3)O1
• InChI: InChI=1S/C35H43N7O9/c1-5-7-8-9-11-35(3,47)23-15-20-26(50-23)22(17-44)28-24(27(20)48-4)19(21(16-43)29(51-28)32(46)49-6-2)10-13-41-14-12-37-34(41)42-18-38-25-30(42)39-33(36)40-31(25)45/h10,12,14,16,23,34,37,44,47H,5-9,11,13,15,17-18H2,1-4H3,(H2,36,40,45)
• InChIKey: MFGSUMKYISWSDJ-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 210.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.77
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The IUPAC name of ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163147777) is ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

What is the SMILES notation for ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The canonical SMILES for ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCCCCCC(C)(O)C1Cc2c(c(CO)c3c(c2OC)C(=CCN2C=CNC2N2CN=C4C(=O)N=C(N)N=C42)C(C=O)=C(C(=O)OCC)O3)O1.

What is the InChIKey of ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The InChIKey is MFGSUMKYISWSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O9/c1-5-7-8-9-11-35(3,47)23-15-20-26(50-23)22(17-44)28-24(27(20)48-4)19(21(16-43)29(51-28)32(46)49-6-2)10-13-41-14-12-37-34(41)42-18-38-25-30(42)39-33(36)40-31(25)45/h10,12,14,16,23,34,37,44,47H,5-9,11,13,15,17-18H2,1-4H3,(H2,36,40,45).

What are the key properties of ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 705.77 g/mol, XLogP of 1.63, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[2-(2-amino-6-oxo-8H-purin-9-yl)-1,2-dihydroimidazol-3-yl]ethylidene]-6-formyl-9-(hydroxymethyl)-2-(2-hydroxyoctan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163147777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).