1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione

C16H20N4O4 — CID 45273100

IUPAC1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(-c3ccco3)n2C)n(CCCOC)c1=O
InChIInChI=1S/C16H20N4O4/c1-4-19-15(21)12-14(20(16(19)22)8-6-9-23-3)17-13(18(12)2)11-7-5-10-24-11/h5,7,10H,4,6,8-9H2,1-3H3
InChIKeyPJCJRQINYOEQAT-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.21
Rot. Bonds6

About 1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione

1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione (PubChem CID 45273100) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
PubChem CID45273100
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(-c3ccco3)n2C)n(CCCOC)c1=O
InChIInChI=1S/C16H20N4O4/c1-4-19-15(21)12-14(20(16(19)22)8-6-9-23-3)17-13(18(12)2)11-7-5-10-24-11/h5,7,10H,4,6,8-9H2,1-3H3
InChIKeyPJCJRQINYOEQAT-UHFFFAOYSA-N
XLogP1.21
TPSA84.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Furafylline
CID 3433
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
3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide
CID 137349240
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
3-(4-fluorobenzyl)-8-(furan-2-ylmethyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione
CID 4971481
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
8-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 4898835

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
The IUPAC name of 1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione (CID 45273100) is 1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(-c3ccco3)n2C)n(CCCOC)c1=O.
What is the InChIKey of 1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
The InChIKey is PJCJRQINYOEQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-4-19-15(21)12-14(20(16(19)22)8-6-9-23-3)17-13(18(12)2)11-7-5-10-24-11/h5,7,10H,4,6,8-9H2,1-3H3.
What are the key properties of 1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione has a molecular weight of 332.36 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-(furan-2-yl)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 45273100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).