3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid

C16H24N6O4 — CID 135309530

IUPAC3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCCn1c(N(C)CCOC)nc2c(OC3CCN(C(=O)O)C3)ncnc21
InChIInChI=1S/C16H24N6O4/c1-4-22-13-12(19-15(22)20(2)7-8-25-3)14(18-10-17-13)26-11-5-6-21(9-11)16(23)24/h10-11H,4-9H2,1-3H3,(H,23,24)
InChIKeyAYQKCPPMFMPFJG-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.06
Rot. Bonds7

About 3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid

3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 135309530) has the molecular formula C16H24N6O4 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID135309530
Molecular FormulaC16H24N6O4
Molecular Weight364.41 g/mol
Exact Mass364.19
IUPAC Name3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCCn1c(N(C)CCOC)nc2c(OC3CCN(C(=O)O)C3)ncnc21
InChIInChI=1S/C16H24N6O4/c1-4-22-13-12(19-15(22)20(2)7-8-25-3)14(18-10-17-13)26-11-5-6-21(9-11)16(23)24/h10-11H,4-9H2,1-3H3,(H,23,24)
InChIKeyAYQKCPPMFMPFJG-UHFFFAOYSA-N
XLogP1.06
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid (CID 135309530) is 3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid is CCn1c(N(C)CCOC)nc2c(OC3CCN(C(=O)O)C3)ncnc21.
What is the InChIKey of 3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is AYQKCPPMFMPFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O4/c1-4-22-13-12(19-15(22)20(2)7-8-25-3)14(18-10-17-13)26-11-5-6-21(9-11)16(23)24/h10-11H,4-9H2,1-3H3,(H,23,24).
What are the key properties of 3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid?
3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 364.41 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135309530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).