ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate

C20H23N5O5 — CID 44895550

About ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate

ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate (PubChem CID 44895550) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate
• PubChem CID: 44895550
• Molecular Formula: C20H23N5O5
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.17
• IUPAC Name: ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate
• SMILES: CCOC(=O)CCn1c(=O)c2c(nc3n(Cc4ccco4)c(C)c(C)n23)n(C)c1=O
• InChI: InChI=1S/C20H23N5O5/c1-5-29-15(26)8-9-23-18(27)16-17(22(4)20(23)28)21-19-24(11-14-7-6-10-30-14)12(2)13(3)25(16)19/h6-7,10H,5,8-9,11H2,1-4H3
• InChIKey: HXUPHIYWJQQLMA-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 105.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate?

The IUPAC name of ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate (CID 44895550) is ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate.

What is the SMILES notation for ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate?

The canonical SMILES for ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate is CCOC(=O)CCn1c(=O)c2c(nc3n(Cc4ccco4)c(C)c(C)n23)n(C)c1=O.

What is the InChIKey of ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate?

The InChIKey is HXUPHIYWJQQLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-5-29-15(26)8-9-23-18(27)16-17(22(4)20(23)28)21-19-24(11-14-7-6-10-30-14)12(2)13(3)25(16)19/h6-7,10H,5,8-9,11H2,1-4H3.

What are the key properties of ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate?

ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate has a molecular weight of 413.43 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate is sourced from PubChem (CID 44895550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).