1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione

C14H23N5O3 — CID 82466395

IUPAC1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione
SMILESCCC(C)n1c(=O)n(CCN)c(=O)c2c1nc(COC)n2C
InChIInChI=1S/C14H23N5O3/c1-5-9(2)19-12-11(17(3)10(16-12)8-22-4)13(20)18(7-6-15)14(19)21/h9H,5-8,15H2,1-4H3
InChIKeyYYNQDSZXUYRNLM-UHFFFAOYSA-N
MW309.37 g/mol
LogP-0.03
Rot. Bonds6

About 1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione

1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione (PubChem CID 82466395) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione
PubChem CID82466395
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione
SMILESCCC(C)n1c(=O)n(CCN)c(=O)c2c1nc(COC)n2C
InChIInChI=1S/C14H23N5O3/c1-5-9(2)19-12-11(17(3)10(16-12)8-22-4)13(20)18(7-6-15)14(19)21/h9H,5-8,15H2,1-4H3
InChIKeyYYNQDSZXUYRNLM-UHFFFAOYSA-N
XLogP-0.03
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-aminoethyl)-3-butan-2-yl-7-methyl-8-propan-2-ylpurine-2,6-dione
CID 82466394
1-(2-aminoethyl)-3-butan-2-yl-8-cyclopropyl-7-methylpurine-2,6-dione
CID 82466396
1-(3-aminopropyl)-7-ethyl-8-(methoxymethyl)-3-methylpurine-2,6-dione
CID 82466508
1-(2-aminoethyl)-7-methyl-8-(2-methylpropyl)-3-propylpurine-2,6-dione
CID 82466304
1-(2-aminoethyl)-7-ethyl-3-propan-2-yl-8-propylpurine-2,6-dione
CID 82466583
1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82466335
8-amino-3-butan-2-yl-1,7-dimethylpurine-2,6-dione
CID 82464848
1-(2-aminoethyl)-7-methyl-3,8-dipropylpurine-2,6-dione
CID 82466297
7-(2-aminoethyl)-1,8-diethyl-3-propan-2-ylpurine-2,6-dione
CID 82466091
1-(2-aminoethyl)-3-butyl-8-ethyl-7-methylpurine-2,6-dione
CID 82466367
7-(2-aminoethyl)-3-ethyl-8-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465860
3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione
CID 82464855

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione?
The IUPAC name of 1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione (CID 82466395) is 1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione is CCC(C)n1c(=O)n(CCN)c(=O)c2c1nc(COC)n2C.
What is the InChIKey of 1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione?
The InChIKey is YYNQDSZXUYRNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-5-9(2)19-12-11(17(3)10(16-12)8-22-4)13(20)18(7-6-15)14(19)21/h9H,5-8,15H2,1-4H3.
What are the key properties of 1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione?
1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione has a molecular weight of 309.37 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 82466395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).