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

C16H14N4O4 — CID 46227993

IUPAC3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C16H14N4O4/c1-19-15(21)13-14(18-12(17-13)8-10-4-2-6-23-10)20(16(19)22)9-11-5-3-7-24-11/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyWMTXPOCNKSIZIG-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.25
Rot. Bonds4

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

3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione (PubChem CID 46227993) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione
PubChem CID46227993
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C16H14N4O4/c1-19-15(21)13-14(18-12(17-13)8-10-4-2-6-23-10)20(16(19)22)9-11-5-3-7-24-11/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyWMTXPOCNKSIZIG-UHFFFAOYSA-N
XLogP1.25
TPSA98.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Furafylline
CID 3433
Purine-2,6(1H,3H)-dione, 1-(2-furfuryl)-3-(2-methylphenyl)-
CID 557426
8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CID 4894361
8-(Furan-2-yl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2816272
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(phenylmethyl)-
CID 1084944
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084969
2-Amino-8-[(furan-2-ylmethyl)-amino]-1,9-dihydro-purin-6-one
CID 136055831
2-Benzyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4901642
8-(furan-2-ylmethyl)-1-methyl-3-propyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione
CID 6457777
8-Benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione
CID 11143352
1,3-Dipropyl-8-(2-furanyl)xanthine
CID 14154537
2,8-Diamino-9-(furan-2-ylmethyl)-1H-purin-6(9H)-one
CID 135410228

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione?
The IUPAC name of 3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione (CID 46227993) is 3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione?
The canonical SMILES for 3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O.
What is the InChIKey of 3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione?
The InChIKey is WMTXPOCNKSIZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-19-15(21)13-14(18-12(17-13)8-10-4-2-6-23-10)20(16(19)22)9-11-5-3-7-24-11/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione?
3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione has a molecular weight of 326.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(furan-2-ylmethyl)-1-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 46227993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).