3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione

C19H23N7O2S2 — CID 16607603

IUPAC3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1n[nH]c(Cc3cccs3)n1)n2CC
InChIInChI=1S/C19H23N7O2S2/c1-3-5-8-26-16-15(17(27)22-19(26)28)25(4-2)14(21-16)11-30-18-20-13(23-24-18)10-12-7-6-9-29-12/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,20,23,24)(H,22,27,28)
InChIKeyTTZRPYXDQZUHBR-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.77
Rot. Bonds9

About 3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione

3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione (PubChem CID 16607603) has the molecular formula C19H23N7O2S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
PubChem CID16607603
Molecular FormulaC19H23N7O2S2
Molecular Weight445.57 g/mol
Exact Mass445.14
IUPAC Name3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1n[nH]c(Cc3cccs3)n1)n2CC
InChIInChI=1S/C19H23N7O2S2/c1-3-5-8-26-16-15(17(27)22-19(26)28)25(4-2)14(21-16)11-30-18-20-13(23-24-18)10-12-7-6-9-29-12/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,20,23,24)(H,22,27,28)
InChIKeyTTZRPYXDQZUHBR-UHFFFAOYSA-N
XLogP2.77
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427
3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55547298
3-butyl-7-ethyl-8-[[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]methyl]purine-2,6-dione
CID 55410867
3-butyl-7-ethyl-8-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 130197926
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55402330
3-butyl-7-ethyl-8-[[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylmethyl]purine-2,6-dione
CID 16565290
3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione
CID 5158545
3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
CID 112568925
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide
CID 46598720
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-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 16565288
3-butyl-8-[(5,6-diphenyl-1,6-dihydro-1,2,4-triazin-3-yl)sulfanylmethyl]-7-ethylpurine-2,6-dione
CID 166695479

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione (CID 16607603) is 3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1n[nH]c(Cc3cccs3)n1)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione?
The InChIKey is TTZRPYXDQZUHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S2/c1-3-5-8-26-16-15(17(27)22-19(26)28)25(4-2)14(21-16)11-30-18-20-13(23-24-18)10-12-7-6-9-29-12/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,20,23,24)(H,22,27,28).
What are the key properties of 3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione has a molecular weight of 445.57 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]purine-2,6-dione is sourced from PubChem (CID 16607603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).