2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid

C13H19N5O2S — CID 62253999

IUPAC2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid
SMILESCNC(C)(CCCCSc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C13H19N5O2S/c1-13(14-2,12(19)20)5-3-4-6-21-11-9-10(16-7-15-9)17-8-18-11/h7-8,14H,3-6H2,1-2H3,(H,19,20)(H,15,16,17,18)
InChIKeyFOUIDMHCKJJQAY-UHFFFAOYSA-N
MW309.40 g/mol
LogP1.68
Rot. Bonds8

About 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid

2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid (PubChem CID 62253999) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid
PubChem CID62253999
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid
SMILESCNC(C)(CCCCSc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C13H19N5O2S/c1-13(14-2,12(19)20)5-3-4-6-21-11-9-10(16-7-15-9)17-8-18-11/h7-8,14H,3-6H2,1-2H3,(H,19,20)(H,15,16,17,18)
InChIKeyFOUIDMHCKJJQAY-UHFFFAOYSA-N
XLogP1.68
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid (CID 62253999) is 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid is CNC(C)(CCCCSc1ncnc2nc[nH]c12)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid?
The InChIKey is FOUIDMHCKJJQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-13(14-2,12(19)20)5-3-4-6-21-11-9-10(16-7-15-9)17-8-18-11/h7-8,14H,3-6H2,1-2H3,(H,19,20)(H,15,16,17,18).
What are the key properties of 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid?
2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid has a molecular weight of 309.40 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid is sourced from PubChem (CID 62253999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).