2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one

C13H21N5O — CID 174181747

IUPAC2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one
SMILESCC(Cn1cnc2c(=O)[nH]c(N)nc21)CC(C)(C)C
InChIInChI=1S/C13H21N5O/c1-8(5-13(2,3)4)6-18-7-15-9-10(18)16-12(14)17-11(9)19/h7-8H,5-6H2,1-4H3,(H3,14,16,17,19)
InChIKeyUUCGPBLBGWKRKJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.77
Rot. Bonds3

About 2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one

2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one (PubChem CID 174181747) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one
PubChem CID174181747
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one
SMILESCC(Cn1cnc2c(=O)[nH]c(N)nc21)CC(C)(C)C
InChIInChI=1S/C13H21N5O/c1-8(5-13(2,3)4)6-18-7-15-9-10(18)16-12(14)17-11(9)19/h7-8H,5-6H2,1-4H3,(H3,14,16,17,19)
InChIKeyUUCGPBLBGWKRKJ-UHFFFAOYSA-N
XLogP1.77
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
[1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium
CID 137082230
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 137046969
2-amino-9-(2,3-difluoro-4-hydroxy-3-methoxybutyl)-1H-purin-6-one
CID 168886419
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-octyl-1H-purin-6-one
CID 135415590
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one (CID 174181747) is 2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one is CC(Cn1cnc2c(=O)[nH]c(N)nc21)CC(C)(C)C.
What is the InChIKey of 2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one?
The InChIKey is UUCGPBLBGWKRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-8(5-13(2,3)4)6-18-7-15-9-10(18)16-12(14)17-11(9)19/h7-8H,5-6H2,1-4H3,(H3,14,16,17,19).
What are the key properties of 2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one?
2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one has a molecular weight of 263.34 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2,4,4-trimethylpentyl)-1H-purin-6-one is sourced from PubChem (CID 174181747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).