1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione

C17H24N4O4 — CID 54563322

IUPAC1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC1OC1(C)CCC1OC1(C)C)c(=O)n2C
InChIInChI=1S/C17H24N4O4/c1-16(2)10(24-16)6-7-17(3)11(25-17)8-21-14(22)12-13(18-9-19(12)4)20(5)15(21)23/h9-11H,6-8H2,1-5H3
InChIKeyZSCBCSNXMCMKKK-UHFFFAOYSA-N
MW348.40 g/mol
LogP0.55
Rot. Bonds5

About 1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione

1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 54563322) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID54563322
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC1OC1(C)CCC1OC1(C)C)c(=O)n2C
InChIInChI=1S/C17H24N4O4/c1-16(2)10(24-16)6-7-17(3)11(25-17)8-21-14(22)12-13(18-9-19(12)4)20(5)15(21)23/h9-11H,6-8H2,1-5H3
InChIKeyZSCBCSNXMCMKKK-UHFFFAOYSA-N
XLogP0.55
TPSA86.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 121279311
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
1,3,7-trimethylpurine-2,6-dione
CID 131953138
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 145188786
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209
3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
CID 121279345
1-[2-(4-hydroxycyclohexyl)ethyl]-3,7-dimethylpurine-2,6-dione
CID 129099904
3,7-dimethyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione;1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 161496424
3,7-dimethyl-1-[3-[(6S)-2,2,6-trimethylmorpholin-4-yl]propyl]purine-2,6-dione
CID 95143078

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione (CID 54563322) is 1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CC1OC1(C)CCC1OC1(C)C)c(=O)n2C.
What is the InChIKey of 1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is ZSCBCSNXMCMKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-16(2)10(24-16)6-7-17(3)11(25-17)8-21-14(22)12-13(18-9-19(12)4)20(5)15(21)23/h9-11H,6-8H2,1-5H3.
What are the key properties of 1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione?
1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 348.40 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 54563322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).