2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one

C11H19N6O+ — CID 58338706

IUPAC2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one
SMILES[H]/N=C(\C)N1C=[N+](C(C)(C)C)C2N=C(N)NC(=O)C21
InChIInChI=1S/C11H18N6O/c1-6(12)16-5-17(11(2,3)4)8-7(16)9(18)15-10(13)14-8/h5,7-8,12H,1-4H3,(H2-,13,14,15,18)/p+1/b12-6+
InChIKeyBUUVCHGJFKFCRF-WUXMJOGZSA-O
MW251.31 g/mol
LogP-0.72
Rot. Bonds

About 2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one

2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one (PubChem CID 58338706) has the molecular formula C11H19N6O+ and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one.

Molecular Properties

Compound Name2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one
PubChem CID58338706
Molecular FormulaC11H19N6O+
Molecular Weight251.31 g/mol
Exact Mass251.16
IUPAC Name2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one
SMILES[H]/N=C(\C)N1C=[N+](C(C)(C)C)C2N=C(N)NC(=O)C21
InChIInChI=1S/C11H18N6O/c1-6(12)16-5-17(11(2,3)4)8-7(16)9(18)15-10(13)14-8/h5,7-8,12H,1-4H3,(H2-,13,14,15,18)/p+1/b12-6+
InChIKeyBUUVCHGJFKFCRF-WUXMJOGZSA-O
XLogP-0.72
TPSA97.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-imino-9-methyl-5H-purin-6-one
CID 138059574
2-amino-9-ethyl-4,5-dihydro-1H-purin-6-one
CID 10120447
2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one
CID 18344518
N-(9-butan-2-yl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide
CID 18731490
2-methyl-N-(6-oxo-9-propan-2-yl-4,5-dihydro-1H-purin-2-yl)propanamide
CID 22952700
2-amino-8,9-dimethyl-4,5-dihydro-1H-purin-6-one
CID 58099815
N-(9-ethyl-6-oxo-4,5-dihydro-1H-purin-2-yl)-2-methylpropanamide
CID 59085380
9-tert-butyl-4,5-dihydro-1H-purin-6-one
CID 59306065
2-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-6-one
CID 89804924
2-amino-9-propan-2-yl-4,5-dihydro-1H-purin-6-one
CID 89805032
9-tert-butyl-2-methyl-4,5-dihydro-1H-purin-6-one
CID 122413980
2-amino-9-tert-butyl-4,5-dihydro-1H-purin-6-one
CID 130441475

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one?
The IUPAC name of 2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one (CID 58338706) is 2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one.
What is the SMILES notation for 2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one?
The canonical SMILES for 2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one is [H]/N=C(\C)N1C=[N+](C(C)(C)C)C2N=C(N)NC(=O)C21.
What is the InChIKey of 2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one?
The InChIKey is BUUVCHGJFKFCRF-WUXMJOGZSA-O. The full InChI is InChI=1S/C11H18N6O/c1-6(12)16-5-17(11(2,3)4)8-7(16)9(18)15-10(13)14-8/h5,7-8,12H,1-4H3,(H2-,13,14,15,18)/p+1/b12-6+.
What are the key properties of 2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one?
2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one has a molecular weight of 251.31 g/mol, XLogP of -0.72, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-tert-butyl-7-ethanimidoyl-4,5-dihydro-1H-purin-9-ium-6-one is sourced from PubChem (CID 58338706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).