8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione

C13H22N6O3 — CID 82465055

IUPAC8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NCCN)n2C)n(CCOC)c1=O
InChIInChI=1S/C13H22N6O3/c1-4-18-11(20)9-10(19(13(18)21)7-8-22-3)16-12(17(9)2)15-6-5-14/h4-8,14H2,1-3H3,(H,15,16)
InChIKeyYQHWQXXNEFJHKE-UHFFFAOYSA-N
MW310.36 g/mol
LogP-1.07
Rot. Bonds7

About 8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione

8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione (PubChem CID 82465055) has the molecular formula C13H22N6O3 and a molecular weight of 310.36 g/mol. Its IUPAC name is 8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
PubChem CID82465055
Molecular FormulaC13H22N6O3
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC Name8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(NCCN)n2C)n(CCOC)c1=O
InChIInChI=1S/C13H22N6O3/c1-4-18-11(20)9-10(19(13(18)21)7-8-22-3)16-12(17(9)2)15-6-5-14/h4-8,14H2,1-3H3,(H,15,16)
InChIKeyYQHWQXXNEFJHKE-UHFFFAOYSA-N
XLogP-1.07
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione
CID 82464460
1-ethyl-3-(2-methoxyethyl)-7-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82465054
8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464328
1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
CID 45496891
8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82465130
3-butyl-1-ethyl-8-hydrazinyl-7-methylpurine-2,6-dione
CID 82464779
8-(2-aminoethyl)-1,3-diethyl-7-methylpurine-2,6-dione
CID 82464444
1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464565
8-(2-aminoethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 82464133
1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione
CID 82466657
8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465077
7-ethyl-8-(2-hydroxyethylamino)-3-(2-methoxyethyl)purine-2,6-dione
CID 82465462

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione?
The IUPAC name of 8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione (CID 82465055) is 8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(NCCN)n2C)n(CCOC)c1=O.
What is the InChIKey of 8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione?
The InChIKey is YQHWQXXNEFJHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O3/c1-4-18-11(20)9-10(19(13(18)21)7-8-22-3)16-12(17(9)2)15-6-5-14/h4-8,14H2,1-3H3,(H,15,16).
What are the key properties of 8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione?
8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione has a molecular weight of 310.36 g/mol, XLogP of -1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 82465055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).