2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid

C20H28N6O3 — CID 166356736

IUPAC2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid
SMILESNc1ncnc2c1ncn2CCCCC(=O)NC1(C(=O)O)CC2(CCCCC2)C1
InChIInChI=1S/C20H28N6O3/c21-16-15-17(23-12-22-16)26(13-24-15)9-5-2-6-14(27)25-20(18(28)29)10-19(11-20)7-3-1-4-8-19/h12-13H,1-11H2,(H,25,27)(H,28,29)(H2,21,22,23)
InChIKeyIJOUTKAODUEUKD-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.26
Rot. Bonds7

About 2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid

2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid (PubChem CID 166356736) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid
PubChem CID166356736
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid
SMILESNc1ncnc2c1ncn2CCCCC(=O)NC1(C(=O)O)CC2(CCCCC2)C1
InChIInChI=1S/C20H28N6O3/c21-16-15-17(23-12-22-16)26(13-24-15)9-5-2-6-14(27)25-20(18(28)29)10-19(11-20)7-3-1-4-8-19/h12-13H,1-11H2,(H,25,27)(H,28,29)(H2,21,22,23)
InChIKeyIJOUTKAODUEUKD-UHFFFAOYSA-N
XLogP2.26
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid with MolForge

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Related Compounds

4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806
9-nonylpurin-6-amine
CID 3816519
9-(10-bromodecyl)purin-6-amine
CID 10831944
3-(6-aminopurin-9-yl)propane-1-sulfonic acid
CID 14056435
9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
CID 102169719
[3-(6-aminopurin-9-yl)propyl-dimethylsilyl]methanol
CID 10061415
N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide
CID 137499406
2-[2-(6-aminopurin-9-yl)ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide
CID 102148000
9-(6-anilinohexyl)purin-6-amine
CID 67346454
3-(6-aminopurin-9-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 146107577

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid (CID 166356736) is 2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid is Nc1ncnc2c1ncn2CCCCC(=O)NC1(C(=O)O)CC2(CCCCC2)C1.
What is the InChIKey of 2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid?
The InChIKey is IJOUTKAODUEUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c21-16-15-17(23-12-22-16)26(13-24-15)9-5-2-6-14(27)25-20(18(28)29)10-19(11-20)7-3-1-4-8-19/h12-13H,1-11H2,(H,25,27)(H,28,29)(H2,21,22,23).
What are the key properties of 2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid?
2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-aminopurin-9-yl)pentanoylamino]spiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 166356736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).