1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid

C17H25N5O5 — CID 170151842

IUPAC1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid
SMILESCCCCOc1nc2c([nH]c(=O)n2CCN2CCC(C(=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C17H25N5O5/c1-2-3-10-27-16-19-13-12(14(23)20-16)18-17(26)22(13)9-8-21-6-4-11(5-7-21)15(24)25/h11H,2-10H2,1H3,(H,18,26)(H,24,25)(H,19,20,23)
InChIKeyJTBHMTDFGVZHAT-UHFFFAOYSA-N
MW379.42 g/mol
LogP0.39
Rot. Bonds8

About 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid

1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid (PubChem CID 170151842) has the molecular formula C17H25N5O5 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid
PubChem CID170151842
Molecular FormulaC17H25N5O5
Molecular Weight379.42 g/mol
Exact Mass379.19
IUPAC Name1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid
SMILESCCCCOc1nc2c([nH]c(=O)n2CCN2CCC(C(=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C17H25N5O5/c1-2-3-10-27-16-19-13-12(14(23)20-16)18-17(26)22(13)9-8-21-6-4-11(5-7-21)15(24)25/h11H,2-10H2,1H3,(H,18,26)(H,24,25)(H,19,20,23)
InChIKeyJTBHMTDFGVZHAT-UHFFFAOYSA-N
XLogP0.39
TPSA133.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid (CID 170151842) is 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid is CCCCOc1nc2c([nH]c(=O)n2CCN2CCC(C(=O)O)CC2)c(=O)[nH]1.
What is the InChIKey of 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid?
The InChIKey is JTBHMTDFGVZHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O5/c1-2-3-10-27-16-19-13-12(14(23)20-16)18-17(26)22(13)9-8-21-6-4-11(5-7-21)15(24)25/h11H,2-10H2,1H3,(H,18,26)(H,24,25)(H,19,20,23).
What are the key properties of 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid?
1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170151842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).