3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione

C14H18N4O4 — CID 145301426

IUPAC3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione
SMILESCc1nc2c(c(=O)n(CC3CCC(=O)CO3)c(=O)n2C)n1C
InChIInChI=1S/C14H18N4O4/c1-8-15-12-11(16(8)2)13(20)18(14(21)17(12)3)6-10-5-4-9(19)7-22-10/h10H,4-7H2,1-3H3
InChIKeyLMXMCPSDWLIMTM-UHFFFAOYSA-N
MW306.32 g/mol
LogP-0.51
Rot. Bonds2

About 3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione

3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione (PubChem CID 145301426) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione
PubChem CID145301426
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione
SMILESCc1nc2c(c(=O)n(CC3CCC(=O)CO3)c(=O)n2C)n1C
InChIInChI=1S/C14H18N4O4/c1-8-15-12-11(16(8)2)13(20)18(14(21)17(12)3)6-10-5-4-9(19)7-22-10/h10H,4-7H2,1-3H3
InChIKeyLMXMCPSDWLIMTM-UHFFFAOYSA-N
XLogP-0.51
TPSA88.12 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 ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360
8-chloro-1-(cyclopropylmethyl)-3,7-dimethylpurine-2,6-dione
CID 153298083
1-(cyclopropylmethyl)-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298197
3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546
7-ethyl-3,8-dimethyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione
CID 82466474
4,7,8-trimethyl-2-(3-methylbutyl)-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 7520689
7-(cyclopropylmethyl)-3-methyl-1-[(4-oxocyclohexyl)methyl]purine-2,6-dione
CID 121279396
2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
CID 3163069
2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 40603180
4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
CID 3163065
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-dimethyl-7-(oxan-2-ylmethyl)purine-2,6-dione
CID 18775675

Frequently Asked Questions

What is the IUPAC name of 3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione (CID 145301426) is 3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione is Cc1nc2c(c(=O)n(CC3CCC(=O)CO3)c(=O)n2C)n1C.
What is the InChIKey of 3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione?
The InChIKey is LMXMCPSDWLIMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-8-15-12-11(16(8)2)13(20)18(14(21)17(12)3)6-10-5-4-9(19)7-22-10/h10H,4-7H2,1-3H3.
What are the key properties of 3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione?
3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione has a molecular weight of 306.32 g/mol, XLogP of -0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8-trimethyl-1-[(5-oxooxan-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 145301426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).