2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one

C17H23N5OS — CID 137123949

IUPAC2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one
SMILESCCCCC(CC)Cn1c(-c2cccs2)nc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C17H23N5OS/c1-3-5-7-11(4-2)10-22-14(12-8-6-9-24-12)19-13-15(22)20-17(18)21-16(13)23/h6,8-9,11H,3-5,7,10H2,1-2H3,(H3,18,20,21,23)
InChIKeyYDULMTBWJUCYLQ-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.65
Rot. Bonds7

About 2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one

2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one (PubChem CID 137123949) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one
PubChem CID137123949
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one
SMILESCCCCC(CC)Cn1c(-c2cccs2)nc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C17H23N5OS/c1-3-5-7-11(4-2)10-22-14(12-8-6-9-24-12)19-13-15(22)20-17(18)21-16(13)23/h6,8-9,11H,3-5,7,10H2,1-2H3,(H3,18,20,21,23)
InChIKeyYDULMTBWJUCYLQ-UHFFFAOYSA-N
XLogP3.65
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one (CID 137123949) is 2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one is CCCCC(CC)Cn1c(-c2cccs2)nc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one?
The InChIKey is YDULMTBWJUCYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-3-5-7-11(4-2)10-22-14(12-8-6-9-24-12)19-13-15(22)20-17(18)21-16(13)23/h6,8-9,11H,3-5,7,10H2,1-2H3,(H3,18,20,21,23).
What are the key properties of 2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one?
2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one has a molecular weight of 345.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2-ethylhexyl)-8-thiophen-2-yl-1H-purin-6-one is sourced from PubChem (CID 137123949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).