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

C29H37N7O8 — CID 163174878

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

ethyl 5-[2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)imidazol-1-yl]ethylidene]-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 163174878) has the molecular formula C29H37N7O8 and a molecular weight of 611.66 g/mol. Its IUPAC name is ethyl 5-[2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)imidazol-1-yl]ethylidene]-9-(hydroxymethyl)-2-(2-hydroxypropan-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-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)imidazol-1-yl]ethylidene]-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 163174878
• Molecular Formula: C29H37N7O8
• Molecular Weight: 611.66 g/mol
• Exact Mass: 611.27
• IUPAC Name: ethyl 5-[2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)imidazol-1-yl]ethylidene]-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCOC(=O)C1=CC(=CCn2ccnc2N2CNC3C(=O)NC(N)NC32)c2c(OC)c3c(c(CO)c2O1)OC(C(C)(C)O)C3
• InChI: InChI=1S/C29H37N7O8/c1-5-42-26(39)17-10-14(6-8-35-9-7-31-28(35)36-13-32-20-24(36)33-27(30)34-25(20)38)19-22(41-4)15-11-18(29(2,3)40)44-21(15)16(12-37)23(19)43-17/h6-7,9-10,18,20,24,27,32-33,37,40H,5,8,11-13,30H2,1-4H3,(H,34,38)
• InChIKey: WWENHUAIUQFYAG-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 194.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.66
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)imidazol-1-yl]ethylidene]-9-(hydroxymethyl)-2-(2-hydroxypropan-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-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)imidazol-1-yl]ethylidene]-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 163174878) is ethyl 5-[2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)imidazol-1-yl]ethylidene]-9-(hydroxymethyl)-2-(2-hydroxypropan-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-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)imidazol-1-yl]ethylidene]-9-(hydroxymethyl)-2-(2-hydroxypropan-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-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)imidazol-1-yl]ethylidene]-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=CC(=CCn2ccnc2N2CNC3C(=O)NC(N)NC32)c2c(OC)c3c(c(CO)c2O1)OC(C(C)(C)O)C3.

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

The InChIKey is WWENHUAIUQFYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O8/c1-5-42-26(39)17-10-14(6-8-35-9-7-31-28(35)36-13-32-20-24(36)33-27(30)34-25(20)38)19-22(41-4)15-11-18(29(2,3)40)44-21(15)16(12-37)23(19)43-17/h6-7,9-10,18,20,24,27,32-33,37,40H,5,8,11-13,30H2,1-4H3,(H,34,38).

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

ethyl 5-[2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)imidazol-1-yl]ethylidene]-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 611.66 g/mol, XLogP of -0.60, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)imidazol-1-yl]ethylidene]-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 163174878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).