1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione

C17H22N4O5 — CID 23455312

IUPAC1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2C1CC(=O)CC(C)C(=O)O1
InChIInChI=1S/C17H22N4O5/c1-9(2)7-20-14-13(15(23)19(4)17(20)25)21(8-18-14)12-6-11(22)5-10(3)16(24)26-12/h8-10,12H,5-7H2,1-4H3
InChIKeyZHIHHWSUCZUEBF-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.59
Rot. Bonds3

About 1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione

1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 23455312) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione
PubChem CID23455312
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2C1CC(=O)CC(C)C(=O)O1
InChIInChI=1S/C17H22N4O5/c1-9(2)7-20-14-13(15(23)19(4)17(20)25)21(8-18-14)12-6-11(22)5-10(3)16(24)26-12/h8-10,12H,5-7H2,1-4H3
InChIKeyZHIHHWSUCZUEBF-UHFFFAOYSA-N
XLogP0.59
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione (CID 23455312) is 1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2C1CC(=O)CC(C)C(=O)O1.
What is the InChIKey of 1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is ZHIHHWSUCZUEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-9(2)7-20-14-13(15(23)19(4)17(20)25)21(8-18-14)12-6-11(22)5-10(3)16(24)26-12/h8-10,12H,5-7H2,1-4H3.
What are the key properties of 1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione?
1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 362.39 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(6-methyl-4,7-dioxooxepan-2-yl)-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 23455312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).