8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione

C12H19N5O3 — CID 82464323

IUPAC8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
SMILESCCNc1nc2c(c(=O)[nH]c(=O)n2CCCOC)n1C
InChIInChI=1S/C12H19N5O3/c1-4-13-11-14-9-8(16(11)2)10(18)15-12(19)17(9)6-5-7-20-3/h4-7H2,1-3H3,(H,13,14)(H,15,18,19)
InChIKeyJWGJLSRPLBZXDE-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.11
Rot. Bonds6

About 8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione

8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione (PubChem CID 82464323) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
PubChem CID82464323
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
SMILESCCNc1nc2c(c(=O)[nH]c(=O)n2CCCOC)n1C
InChIInChI=1S/C12H19N5O3/c1-4-13-11-14-9-8(16(11)2)10(18)15-12(19)17(9)6-5-7-20-3/h4-7H2,1-3H3,(H,13,14)(H,15,18,19)
InChIKeyJWGJLSRPLBZXDE-UHFFFAOYSA-N
XLogP-0.11
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypropyl)-7-methyl-8-(methylamino)purine-2,6-dione
CID 82464322
8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464328
7-ethyl-8-(ethylamino)-3-(2-methoxyethyl)purine-2,6-dione
CID 82465455
8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82464244
3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464324
8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678
8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464051
8-(2-aminoethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 82464133
3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione
CID 82464321
3-ethyl-7-methyl-8-(methylamino)purine-2,6-dione
CID 82463994
7-ethyl-8-(2-hydroxyethylamino)-3-(2-methoxyethyl)purine-2,6-dione
CID 82465462
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373

Frequently Asked Questions

What is the IUPAC name of 8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
The IUPAC name of 8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione (CID 82464323) is 8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione is CCNc1nc2c(c(=O)[nH]c(=O)n2CCCOC)n1C.
What is the InChIKey of 8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
The InChIKey is JWGJLSRPLBZXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-4-13-11-14-9-8(16(11)2)10(18)15-12(19)17(9)6-5-7-20-3/h4-7H2,1-3H3,(H,13,14)(H,15,18,19).
What are the key properties of 8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione?
8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione has a molecular weight of 281.32 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 82464323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).