8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione

C13H21N7O2 — CID 137309375

IUPAC8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione
SMILESCCCCN(CCCC)/N=N/c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C13H21N7O2/c1-3-5-7-20(8-6-4-2)19-18-12-14-9-10(15-12)16-13(22)17-11(9)21/h3-8H2,1-2H3,(H3,14,15,16,17,21,22)/b19-18+
InChIKeyUFJFCTOHDKKNIR-VHEBQXMUSA-N
MW307.36 g/mol
LogP1.84
Rot. Bonds8

About 8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione

8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione (PubChem CID 137309375) has the molecular formula C13H21N7O2 and a molecular weight of 307.36 g/mol. Its IUPAC name is 8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione
PubChem CID137309375
Molecular FormulaC13H21N7O2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Name8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione
SMILESCCCCN(CCCC)/N=N/c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C13H21N7O2/c1-3-5-7-20(8-6-4-2)19-18-12-14-9-10(15-12)16-13(22)17-11(9)21/h3-8H2,1-2H3,(H3,14,15,16,17,21,22)/b19-18+
InChIKeyUFJFCTOHDKKNIR-VHEBQXMUSA-N
XLogP1.84
TPSA122.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-(1-aminopentyl)-3,7-dihydropurine-2,6-dione
CID 114402395
8-pentoxy-3,7-dihydropurine-2,6-dione
CID 175770858
8-propyl-3,7-dihydropurine-2,6-dione;hydrochloride
CID 162308882
2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,7-dihydropurin-6-one
CID 135580215
ethyl 2-(2,6-dioxo-3,7-dihydropurin-8-yl)butanoate
CID 114401850
8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione
CID 115647659
8-(1-aminoethyl)-3,7-dihydropurine-2,6-dione
CID 114402270
2-diazenyl-7,9-dihydro-1H-purine-6,8-dione
CID 137227932
ethyl 2-[(2,6-dioxo-3,7-dihydropurin-8-yl)sulfanyl]butanoate
CID 16739694
8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione
CID 114402437
8-(1-amino-4-ethylcyclohexyl)-3,7-dihydropurine-2,6-dione
CID 114402142
8-[(1S)-1-hydroxyethyl]-3,7-dihydropurine-2,6-dione
CID 104921170

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione (CID 137309375) is 8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione is CCCCN(CCCC)/N=N/c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1.
What is the InChIKey of 8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is UFJFCTOHDKKNIR-VHEBQXMUSA-N. The full InChI is InChI=1S/C13H21N7O2/c1-3-5-7-20(8-6-4-2)19-18-12-14-9-10(15-12)16-13(22)17-11(9)21/h3-8H2,1-2H3,(H3,14,15,16,17,21,22)/b19-18+.
What are the key properties of 8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione?
8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 307.36 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-(dibutylamino)diazenyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 137309375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).