6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid

C13H19N5O3 — CID 135400964

IUPAC6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid
SMILESCC(C)(CCC(=O)O)CCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H19N5O3/c1-13(2,4-3-8(19)20)5-6-18-7-15-9-10(18)16-12(14)17-11(9)21/h7H,3-6H2,1-2H3,(H,19,20)(H3,14,16,17,21)
InChIKeyJQCMGWXHGBXXRX-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.98
Rot. Bonds6

About 6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid

6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid (PubChem CID 135400964) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid
PubChem CID135400964
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid
SMILESCC(C)(CCC(=O)O)CCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H19N5O3/c1-13(2,4-3-8(19)20)5-6-18-7-15-9-10(18)16-12(14)17-11(9)21/h7H,3-6H2,1-2H3,(H,19,20)(H3,14,16,17,21)
InChIKeyJQCMGWXHGBXXRX-UHFFFAOYSA-N
XLogP0.98
TPSA126.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid?
The IUPAC name of 6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid (CID 135400964) is 6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid is CC(C)(CCC(=O)O)CCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid?
The InChIKey is JQCMGWXHGBXXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-13(2,4-3-8(19)20)5-6-18-7-15-9-10(18)16-12(14)17-11(9)21/h7H,3-6H2,1-2H3,(H,19,20)(H3,14,16,17,21).
What are the key properties of 6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid?
6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid has a molecular weight of 293.33 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dimethylhexanoic acid is sourced from PubChem (CID 135400964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).