4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine

C7H6N7O+ — CID 136593743

IUPAC4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-c1nc2nc[nH+]cc2[nH]1
InChIInChI=1S/C7H5N7O/c8-5-4(13-15-14-5)7-11-3-1-9-2-10-6(3)12-7/h1-2H,(H2,8,14)(H,9,10,11,12)/p+1
InChIKeyUNWLZDGLQLDCGI-UHFFFAOYSA-O
MW204.17 g/mol
LogP-0.60
Rot. Bonds1

About 4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine

4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine (PubChem CID 136593743) has the molecular formula C7H6N7O+ and a molecular weight of 204.17 g/mol. Its IUPAC name is 4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine
PubChem CID136593743
Molecular FormulaC7H6N7O+
Molecular Weight204.17 g/mol
Exact Mass204.06
IUPAC Name4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-c1nc2nc[nH+]cc2[nH]1
InChIInChI=1S/C7H5N7O/c8-5-4(13-15-14-5)7-11-3-1-9-2-10-6(3)12-7/h1-2H,(H2,8,14)(H,9,10,11,12)/p+1
InChIKeyUNWLZDGLQLDCGI-UHFFFAOYSA-O
XLogP-0.60
TPSA120.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine (CID 136593743) is 4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine is Nc1nonc1-c1nc2nc[nH+]cc2[nH]1.
What is the InChIKey of 4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine?
The InChIKey is UNWLZDGLQLDCGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H5N7O/c8-5-4(13-15-14-5)7-11-3-1-9-2-10-6(3)12-7/h1-2H,(H2,8,14)(H,9,10,11,12)/p+1.
What are the key properties of 4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine?
4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine has a molecular weight of 204.17 g/mol, XLogP of -0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7H-purin-1-ium-8-yl)-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 136593743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).