sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid

C10H14N6NaO2+ — CID 54602738

IUPACsodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid
SMILESNc1ncnc2c1nnn2CCCCCC(=O)O.[Na+]
InChIInChI=1S/C10H14N6O2.Na/c11-9-8-10(13-6-12-9)16(15-14-8)5-3-1-2-4-7(17)18;/h6H,1-5H2,(H,17,18)(H2,11,12,13);/q;+1
InChIKeyMXOBVIKDYCRHJW-UHFFFAOYSA-N
MW273.25 g/mol
LogP-2.55
Rot. Bonds6

About sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid

sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid (PubChem CID 54602738) has the molecular formula C10H14N6NaO2+ and a molecular weight of 273.25 g/mol. Its IUPAC name is sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid.

Molecular Properties

Compound Namesodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid
PubChem CID54602738
Molecular FormulaC10H14N6NaO2+
Molecular Weight273.25 g/mol
Exact Mass273.11
IUPAC Namesodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid
SMILESNc1ncnc2c1nnn2CCCCCC(=O)O.[Na+]
InChIInChI=1S/C10H14N6O2.Na/c11-9-8-10(13-6-12-9)16(15-14-8)5-3-1-2-4-7(17)18;/h6H,1-5H2,(H,17,18)(H2,11,12,13);/q;+1
InChIKeyMXOBVIKDYCRHJW-UHFFFAOYSA-N
XLogP-2.55
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-2.55
H-Bond Donors ≤ 52
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 sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid?
The IUPAC name of sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid (CID 54602738) is sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid.
What is the SMILES notation for sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid?
The canonical SMILES for sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid is Nc1ncnc2c1nnn2CCCCCC(=O)O.[Na+].
What is the InChIKey of sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid?
The InChIKey is MXOBVIKDYCRHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2.Na/c11-9-8-10(13-6-12-9)16(15-14-8)5-3-1-2-4-7(17)18;/h6H,1-5H2,(H,17,18)(H2,11,12,13);/q;+1.
What are the key properties of sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid?
sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid has a molecular weight of 273.25 g/mol, XLogP of -2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)hexanoic acid is sourced from PubChem (CID 54602738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).