3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione

C18H18N4O3S — CID 5158545

IUPAC3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccs1)n2Cc1ccco1
InChIInChI=1S/C18H18N4O3S/c1-2-3-8-21-16-14(17(23)20-18(21)24)22(11-12-6-4-9-25-12)15(19-16)13-7-5-10-26-13/h4-7,9-10H,2-3,8,11H2,1H3,(H,20,23,24)
InChIKeyPASRSNNLKXQAJH-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.06
Rot. Bonds6

About 3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione

3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione (PubChem CID 5158545) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione
PubChem CID5158545
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccs1)n2Cc1ccco1
InChIInChI=1S/C18H18N4O3S/c1-2-3-8-21-16-14(17(23)20-18(21)24)22(11-12-6-4-9-25-12)15(19-16)13-7-5-10-26-13/h4-7,9-10H,2-3,8,11H2,1H3,(H,20,23,24)
InChIKeyPASRSNNLKXQAJH-UHFFFAOYSA-N
XLogP3.06
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione with MolForge

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Related Compounds

(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate
CID 75362756
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55402330
7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione
CID 2999237
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427
7-benzyl-3-butyl-8-(1,3-thiazol-4-yl)purine-2,6-dione
CID 166350399
3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
CID 16607603
3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione
CID 31456076
3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55398467
3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione
CID 55410867
3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione
CID 46690218
3-butyl-7-[(2-methoxyphenyl)methyl]-8-pyridin-4-ylpurine-2,6-dione
CID 17462856
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione?
The IUPAC name of 3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione (CID 5158545) is 3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione?
The canonical SMILES for 3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccs1)n2Cc1ccco1.
What is the InChIKey of 3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione?
The InChIKey is PASRSNNLKXQAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-2-3-8-21-16-14(17(23)20-18(21)24)22(11-12-6-4-9-25-12)15(19-16)13-7-5-10-26-13/h4-7,9-10H,2-3,8,11H2,1H3,(H,20,23,24).
What are the key properties of 3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione?
3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione has a molecular weight of 370.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione is sourced from PubChem (CID 5158545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).