7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione

C16H20N4O2S — CID 2999237

IUPAC7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione
SMILESCCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2CCC
InChIInChI=1S/C16H20N4O2S/c1-3-5-8-19-12-14(17-13(19)11-6-9-23-10-11)20(7-4-2)16(22)18-15(12)21/h6,9-10H,3-5,7-8H2,1-2H3,(H,18,21,22)
InChIKeyOTMSJQYHZJRZGW-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.82
Rot. Bonds6

About 7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione

7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione (PubChem CID 2999237) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione
PubChem CID2999237
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione
SMILESCCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2CCC
InChIInChI=1S/C16H20N4O2S/c1-3-5-8-19-12-14(17-13(19)11-6-9-23-10-11)20(7-4-2)16(22)18-15(12)21/h6,9-10H,3-5,7-8H2,1-2H3,(H,18,21,22)
InChIKeyOTMSJQYHZJRZGW-UHFFFAOYSA-N
XLogP2.82
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione?
The IUPAC name of 7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione (CID 2999237) is 7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione.
What is the SMILES notation for 7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione?
The canonical SMILES for 7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione is CCCCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2CCC.
What is the InChIKey of 7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione?
The InChIKey is OTMSJQYHZJRZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-3-5-8-19-12-14(17-13(19)11-6-9-23-10-11)20(7-4-2)16(22)18-15(12)21/h6,9-10H,3-5,7-8H2,1-2H3,(H,18,21,22).
What are the key properties of 7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione?
7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione has a molecular weight of 332.43 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione is sourced from PubChem (CID 2999237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).