8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione

C12H19N5O3 — CID 82465130

IUPAC8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(N)n2C)n(CCCOC)c1=O
InChIInChI=1S/C12H19N5O3/c1-4-16-10(18)8-9(14-11(13)15(8)2)17(12(16)19)6-5-7-20-3/h4-7H2,1-3H3,(H2,13,14)
InChIKeyFGEIBDDIOJLXGU-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.46
Rot. Bonds5

About 8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione

8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione (PubChem CID 82465130) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
PubChem CID82465130
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(N)n2C)n(CCCOC)c1=O
InChIInChI=1S/C12H19N5O3/c1-4-16-10(18)8-9(14-11(13)15(8)2)17(12(16)19)6-5-7-20-3/h4-7H2,1-3H3,(H2,13,14)
InChIKeyFGEIBDDIOJLXGU-UHFFFAOYSA-N
XLogP-0.46
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione
CID 82466657
1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82465054
8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82465055
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399
3-butyl-1-ethyl-8-hydrazinyl-7-methylpurine-2,6-dione
CID 82464779
8-amino-1,3-bis(cyclopropylmethyl)-7-methylpurine-2,6-dione
CID 10039809
8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465125
8-(2-aminoethyl)-1,3-diethyl-7-methylpurine-2,6-dione
CID 82464444
8-amino-3-ethyl-7-methylpurine-2,6-dione
CID 82463984
8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465077
6-amino-1-(3-methoxypropyl)-5-nitroso-3-propylpyrimidine-2,4-dione
CID 121223350
(6S)-2-ethyl-6-(3-methoxypropyl)-4,7-dimethyl-6H-purino[7,8-a]pyrrole-1,3-dione
CID 11885629

Frequently Asked Questions

What is the IUPAC name of 8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
The IUPAC name of 8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione (CID 82465130) is 8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(N)n2C)n(CCCOC)c1=O.
What is the InChIKey of 8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
The InChIKey is FGEIBDDIOJLXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-4-16-10(18)8-9(14-11(13)15(8)2)17(12(16)19)6-5-7-20-3/h4-7H2,1-3H3,(H2,13,14).
What are the key properties of 8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione has a molecular weight of 281.32 g/mol, XLogP of -0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 82465130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).