1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione

C12H18N4O3 — CID 90447937

IUPAC1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione
SMILESCCCOCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H18N4O3/c1-4-6-19-7-5-8-13-9-10(14-8)15(2)12(18)16(3)11(9)17/h4-7H2,1-3H3,(H,13,14)
InChIKeyDPGYSEHZWIFFMF-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.07
Rot. Bonds5

About 1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione

1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione (PubChem CID 90447937) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione
PubChem CID90447937
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione
SMILESCCCOCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H18N4O3/c1-4-6-19-7-5-8-13-9-10(14-8)15(2)12(18)16(3)11(9)17/h4-7H2,1-3H3,(H,13,14)
InChIKeyDPGYSEHZWIFFMF-UHFFFAOYSA-N
XLogP-0.07
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 158817113
N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide
CID 91948077
8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione
CID 14920513
8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 20704989
1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
CID 118982062
8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 43591219
8-(1-aminopropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 11776306
8-[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 3056912
ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate
CID 3957507
(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)iminoazanium
CID 137270785
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 70456430

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione (CID 90447937) is 1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione is CCCOCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione?
The InChIKey is DPGYSEHZWIFFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-4-6-19-7-5-8-13-9-10(14-8)15(2)12(18)16(3)11(9)17/h4-7H2,1-3H3,(H,13,14).
What are the key properties of 1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione?
1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione has a molecular weight of 266.30 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 90447937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).