2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one

C8H12N5O+ — CID 136602707

IUPAC2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one
SMILESCC[n+]1cn(C)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C8H11N5O/c1-3-13-4-12(2)5-6(13)10-8(9)11-7(5)14/h4H,3H2,1-2H3,(H2-,9,10,11,14)/p+1
InChIKeyYRXQFQFLQPOFSQ-UHFFFAOYSA-O
MW194.22 g/mol
LogP-0.85
Rot. Bonds1

About 2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one

2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one (PubChem CID 136602707) has the molecular formula C8H12N5O+ and a molecular weight of 194.22 g/mol. Its IUPAC name is 2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one.

Molecular Properties

Compound Name2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one
PubChem CID136602707
Molecular FormulaC8H12N5O+
Molecular Weight194.22 g/mol
Exact Mass194.10
IUPAC Name2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one
SMILESCC[n+]1cn(C)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C8H11N5O/c1-3-13-4-12(2)5-6(13)10-8(9)11-7(5)14/h4H,3H2,1-2H3,(H2-,9,10,11,14)/p+1
InChIKeyYRXQFQFLQPOFSQ-UHFFFAOYSA-O
XLogP-0.85
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)acetyl]-2-hydroxybenzamide
CID 135566673
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 137108250
3-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)propoxy-imidazol-1-ylphosphinate
CID 176583509
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one bromide
CID 137169162
2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 147479551
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 135516628
2-amino-9-[(3R,4S,5R)-3-hydroxy-4-(methoxymethyl)-5-methyloxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 170293851
2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2-propoxyethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 170294799
N-[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-2-methyloxolan-3-yl]methyl]-N-ethylpropanamide
CID 170195533
2-amino-9-[(2R,3R,4S,5R)-4-[2-(difluoromethoxy)ethyl]-3-hydroxy-5-methyloxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 170294684
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one?
The IUPAC name of 2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one (CID 136602707) is 2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one.
What is the SMILES notation for 2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one?
The canonical SMILES for 2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one is CC[n+]1cn(C)c2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one?
The InChIKey is YRXQFQFLQPOFSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N5O/c1-3-13-4-12(2)5-6(13)10-8(9)11-7(5)14/h4H,3H2,1-2H3,(H2-,9,10,11,14)/p+1.
What are the key properties of 2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one?
2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one has a molecular weight of 194.22 g/mol, XLogP of -0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-ethyl-7-methyl-1H-purin-9-ium-6-one is sourced from PubChem (CID 136602707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).