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

C12H12N4O3 — CID 3433

IUPAC3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1
InChIInChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyKGQZGCIVHYLPBH-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.37
Rot. Bonds2

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

3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione (PubChem CID 3433) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione
PubChem CID3433
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione
SMILESCc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1
InChIInChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyKGQZGCIVHYLPBH-UHFFFAOYSA-N
XLogP0.37
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Kinetin
CID 3830
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
3-benzyl-8-[(furan-2-yl)methyl]-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-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-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione (CID 3433) is 3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione is Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione?
The InChIKey is KGQZGCIVHYLPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione?
3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione has a molecular weight of 260.25 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 3433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).