3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione

C12H18N4O3 — CID 141113475

IUPAC3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione
SMILESCCCCCOCn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C12H18N4O3/c1-3-4-5-6-19-8-16-11(17)9-10(14-7-13-9)15(2)12(16)18/h7H,3-6,8H2,1-2H3,(H,13,14)
InChIKeyAUMCULGPCAOEHF-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.59
Rot. Bonds6

About 3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione

3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione (PubChem CID 141113475) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione
PubChem CID141113475
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione
SMILESCCCCCOCn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C12H18N4O3/c1-3-4-5-6-19-8-16-11(17)9-10(14-7-13-9)15(2)12(16)18/h7H,3-6,8H2,1-2H3,(H,13,14)
InChIKeyAUMCULGPCAOEHF-UHFFFAOYSA-N
XLogP0.59
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.59
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione (CID 141113475) is 3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione is CCCCCOCn1c(=O)c2[nH]cnc2n(C)c1=O.
What is the InChIKey of 3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione?
The InChIKey is AUMCULGPCAOEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-4-5-6-19-8-16-11(17)9-10(14-7-13-9)15(2)12(16)18/h7H,3-6,8H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione?
3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione has a molecular weight of 266.30 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 141113475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).