4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde

C11H13N5O3 — CID 135733724

IUPAC4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(n2c(=O)[nH]c3c(=O)[nH]cnc32)CC1
InChIInChI=1S/C11H13N5O3/c17-6-15-3-1-7(2-4-15)16-9-8(14-11(16)19)10(18)13-5-12-9/h5-7H,1-4H2,(H,14,19)(H,12,13,18)
InChIKeyGAHRYOHXKXBWNN-UHFFFAOYSA-N
MW263.26 g/mol
LogP-0.79
Rot. Bonds2

About 4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde

4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde (PubChem CID 135733724) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde
PubChem CID135733724
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(n2c(=O)[nH]c3c(=O)[nH]cnc32)CC1
InChIInChI=1S/C11H13N5O3/c17-6-15-3-1-7(2-4-15)16-9-8(14-11(16)19)10(18)13-5-12-9/h5-7H,1-4H2,(H,14,19)(H,12,13,18)
InChIKeyGAHRYOHXKXBWNN-UHFFFAOYSA-N
XLogP-0.79
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde?
The IUPAC name of 4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde (CID 135733724) is 4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde.
What is the SMILES notation for 4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde?
The canonical SMILES for 4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde is O=CN1CCC(n2c(=O)[nH]c3c(=O)[nH]cnc32)CC1.
What is the InChIKey of 4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde?
The InChIKey is GAHRYOHXKXBWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c17-6-15-3-1-7(2-4-15)16-9-8(14-11(16)19)10(18)13-5-12-9/h5-7H,1-4H2,(H,14,19)(H,12,13,18).
What are the key properties of 4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde?
4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde has a molecular weight of 263.26 g/mol, XLogP of -0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dioxo-1,7-dihydropurin-9-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 135733724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).