1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid

C18H27N5O5 — CID 170151843

IUPAC1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCN2CCC(C(=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C18H27N5O5/c1-2-3-11-28-17-20-14-13(15(24)21-17)19-18(27)23(14)8-4-7-22-9-5-12(6-10-22)16(25)26/h12H,2-11H2,1H3,(H,19,27)(H,25,26)(H,20,21,24)
InChIKeyWZRIRUHLVRHUSV-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.78
Rot. Bonds9

About 1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid

1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid (PubChem CID 170151843) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid
PubChem CID170151843
Molecular FormulaC18H27N5O5
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Name1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCN2CCC(C(=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C18H27N5O5/c1-2-3-11-28-17-20-14-13(15(24)21-17)19-18(27)23(14)8-4-7-22-9-5-12(6-10-22)16(25)26/h12H,2-11H2,1H3,(H,19,27)(H,25,26)(H,20,21,24)
InChIKeyWZRIRUHLVRHUSV-UHFFFAOYSA-N
XLogP0.78
TPSA133.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.78
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-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid (CID 170151843) is 1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid is CCCCOc1nc2c([nH]c(=O)n2CCCN2CCC(C(=O)O)CC2)c(=O)[nH]1.
What is the InChIKey of 1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid?
The InChIKey is WZRIRUHLVRHUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-2-3-11-28-17-20-14-13(15(24)21-17)19-18(27)23(14)8-4-7-22-9-5-12(6-10-22)16(25)26/h12H,2-11H2,1H3,(H,19,27)(H,25,26)(H,20,21,24).
What are the key properties of 1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid?
1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170151843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).