8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione

C12H17ClN4O3 — CID 82465125

IUPAC8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(CCl)nc2n(CCCOC)c1=O
InChIInChI=1S/C12H17ClN4O3/c1-3-16-11(18)9-10(15-8(7-13)14-9)17(12(16)19)5-4-6-20-2/h3-7H2,1-2H3,(H,14,15)
InChIKeyRMTQYOQRNJCJAB-UHFFFAOYSA-N
MW300.75 g/mol
LogP0.68
Rot. Bonds6

About 8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione

8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione (PubChem CID 82465125) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione
PubChem CID82465125
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(CCl)nc2n(CCCOC)c1=O
InChIInChI=1S/C12H17ClN4O3/c1-3-16-11(18)9-10(15-8(7-13)14-9)17(12(16)19)5-4-6-20-2/h3-7H2,1-2H3,(H,14,15)
InChIKeyRMTQYOQRNJCJAB-UHFFFAOYSA-N
XLogP0.68
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione
CID 82465103
3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione
CID 45267186
8-amino-1-ethyl-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82465130
8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione
CID 82465244
3-ethyl-8-(2-methoxyethyl)-7H-purine-2,6-dione
CID 112568930
3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
CID 82465104
1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
CID 157241521
2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide
CID 45267991
N-(4-acetylphenyl)-2-[4-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide
CID 45268867
1-(2-aminoethyl)-7-ethyl-3-(3-methoxypropyl)-8-methylpurine-2,6-dione
CID 82466657
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633
8-(chloromethyl)-7-ethyl-3-(2-methoxyethyl)-1-methylpurine-2,6-dione
CID 82465077

Frequently Asked Questions

What is the IUPAC name of 8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione (CID 82465125) is 8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(CCl)nc2n(CCCOC)c1=O.
What is the InChIKey of 8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione?
The InChIKey is RMTQYOQRNJCJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-3-16-11(18)9-10(15-8(7-13)14-9)17(12(16)19)5-4-6-20-2/h3-7H2,1-2H3,(H,14,15).
What are the key properties of 8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione?
8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione has a molecular weight of 300.75 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 82465125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).