1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione

C14H18N4O4 — CID 121279311

IUPAC1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC1CC3(C1)OCCO3)c(=O)n2C
InChIInChI=1S/C14H18N4O4/c1-16-8-15-11-10(16)12(19)18(13(20)17(11)2)7-9-5-14(6-9)21-3-4-22-14/h8-9H,3-7H2,1-2H3
InChIKeyZXILBWAFEGOPNN-UHFFFAOYSA-N
MW306.32 g/mol
LogP-0.41
Rot. Bonds2

About 1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione

1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 121279311) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
PubChem CID121279311
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC1CC3(C1)OCCO3)c(=O)n2C
InChIInChI=1S/C14H18N4O4/c1-16-8-15-11-10(16)12(19)18(13(20)17(11)2)7-9-5-14(6-9)21-3-4-22-14/h8-9H,3-7H2,1-2H3
InChIKeyZXILBWAFEGOPNN-UHFFFAOYSA-N
XLogP-0.41
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

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
1-[[3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 121279253
1-[[(1R,3S)-3-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3,7-dimethylpurine-2,6-dione
CID 141439483
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-[[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 54563322
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
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
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
3-ethynyl-1-[[3-hydroxy-3-(trifluoromethyl)cyclobutyl]methyl]-7-methylpurine-2,6-dione
CID 130333203
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

Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione (CID 121279311) is 1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CC1CC3(C1)OCCO3)c(=O)n2C.
What is the InChIKey of 1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is ZXILBWAFEGOPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-16-8-15-11-10(16)12(19)18(13(20)17(11)2)7-9-5-14(6-9)21-3-4-22-14/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione?
1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 306.32 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 121279311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).