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

C19H29N5O5 — CID 170151844

IUPAC1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCN2CCC(C(=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C19H29N5O5/c1-2-3-12-29-18-21-15-14(16(25)22-18)20-19(28)24(15)9-5-4-8-23-10-6-13(7-11-23)17(26)27/h13H,2-12H2,1H3,(H,20,28)(H,26,27)(H,21,22,25)
InChIKeyKAFOSLBYNYAWQY-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.17
Rot. Bonds10

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

1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid (PubChem CID 170151844) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid
PubChem CID170151844
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Name1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid
SMILESCCCCOc1nc2c([nH]c(=O)n2CCCCN2CCC(C(=O)O)CC2)c(=O)[nH]1
InChIInChI=1S/C19H29N5O5/c1-2-3-12-29-18-21-15-14(16(25)22-18)20-19(28)24(15)9-5-4-8-23-10-6-13(7-11-23)17(26)27/h13H,2-12H2,1H3,(H,20,28)(H,26,27)(H,21,22,25)
InChIKeyKAFOSLBYNYAWQY-UHFFFAOYSA-N
XLogP1.17
TPSA133.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.17
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-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid (CID 170151844) is 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid is CCCCOc1nc2c([nH]c(=O)n2CCCCN2CCC(C(=O)O)CC2)c(=O)[nH]1.
What is the InChIKey of 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid?
The InChIKey is KAFOSLBYNYAWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5/c1-2-3-12-29-18-21-15-14(16(25)22-18)20-19(28)24(15)9-5-4-8-23-10-6-13(7-11-23)17(26)27/h13H,2-12H2,1H3,(H,20,28)(H,26,27)(H,21,22,25).
What are the key properties of 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid?
1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 1.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-butoxy-6,8-dioxo-1,7-dihydropurin-9-yl)butyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170151844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).