1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione

C17H16N4O4 — CID 46228002

IUPAC1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C17H16N4O4/c1-2-20-16(22)14-15(19-13(18-14)9-11-5-3-7-24-11)21(17(20)23)10-12-6-4-8-25-12/h3-8H,2,9-10H2,1H3,(H,18,19)
InChIKeyWTCBOLXJTPLBML-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.73
Rot. Bonds5

About 1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione

1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione (PubChem CID 46228002) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione
PubChem CID46228002
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C17H16N4O4/c1-2-20-16(22)14-15(19-13(18-14)9-11-5-3-7-24-11)21(17(20)23)10-12-6-4-8-25-12/h3-8H,2,9-10H2,1H3,(H,18,19)
InChIKeyWTCBOLXJTPLBML-UHFFFAOYSA-N
XLogP1.73
TPSA98.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione (CID 46228002) is 1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O.
What is the InChIKey of 1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione?
The InChIKey is WTCBOLXJTPLBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-2-20-16(22)14-15(19-13(18-14)9-11-5-3-7-24-11)21(17(20)23)10-12-6-4-8-25-12/h3-8H,2,9-10H2,1H3,(H,18,19).
What are the key properties of 1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione?
1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione has a molecular weight of 340.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,8-bis(furan-2-ylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 46228002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).