3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid

C17H19N5O3S — CID 1258813

IUPAC3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid
SMILESCc1ccc(OCCn2c(SCCC(=O)O)nc3c(N)ncnc32)cc1
InChIInChI=1S/C17H19N5O3S/c1-11-2-4-12(5-3-11)25-8-7-22-16-14(15(18)19-10-20-16)21-17(22)26-9-6-13(23)24/h2-5,10H,6-9H2,1H3,(H,23,24)(H2,18,19,20)
InChIKeySPAGSAAVQRXJAE-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.36
Rot. Bonds8

About 3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid

3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid (PubChem CID 1258813) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid
PubChem CID1258813
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid
SMILESCc1ccc(OCCn2c(SCCC(=O)O)nc3c(N)ncnc32)cc1
InChIInChI=1S/C17H19N5O3S/c1-11-2-4-12(5-3-11)25-8-7-22-16-14(15(18)19-10-20-16)21-17(22)26-9-6-13(23)24/h2-5,10H,6-9H2,1H3,(H,23,24)(H2,18,19,20)
InChIKeySPAGSAAVQRXJAE-UHFFFAOYSA-N
XLogP2.36
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid (CID 1258813) is 3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid is Cc1ccc(OCCn2c(SCCC(=O)O)nc3c(N)ncnc32)cc1.
What is the InChIKey of 3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid?
The InChIKey is SPAGSAAVQRXJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-11-2-4-12(5-3-11)25-8-7-22-16-14(15(18)19-10-20-16)21-17(22)26-9-6-13(23)24/h2-5,10H,6-9H2,1H3,(H,23,24)(H2,18,19,20).
What are the key properties of 3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid?
3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid has a molecular weight of 373.44 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid is sourced from PubChem (CID 1258813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).