1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione

C19H22N6O3 — CID 40512547

IUPAC1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCN(C)c1ccc(C2=NO[C@H](Cn3c(=O)c4c(ncn4C)n(C)c3=O)C2)cc1
InChIInChI=1S/C19H22N6O3/c1-22(2)13-7-5-12(6-8-13)15-9-14(28-21-15)10-25-18(26)16-17(20-11-23(16)3)24(4)19(25)27/h5-8,11,14H,9-10H2,1-4H3/t14-/m0/s1
InChIKeyXHKYLNRIGZARHQ-AWEZNQCLSA-N
MW382.42 g/mol
LogP0.69
Rot. Bonds4

About 1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione

1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 40512547) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID40512547
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCN(C)c1ccc(C2=NO[C@H](Cn3c(=O)c4c(ncn4C)n(C)c3=O)C2)cc1
InChIInChI=1S/C19H22N6O3/c1-22(2)13-7-5-12(6-8-13)15-9-14(28-21-15)10-25-18(26)16-17(20-11-23(16)3)24(4)19(25)27/h5-8,11,14H,9-10H2,1-4H3/t14-/m0/s1
InChIKeyXHKYLNRIGZARHQ-AWEZNQCLSA-N
XLogP0.69
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

3,7-dimethyl-1-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]purine-2,6-dione
CID 40512519
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,7-dimethylpurine-2,6-dione
CID 121279311
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-[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
7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 4907638
3,7-dimethyl-1-[3-[methyl-[[(2R)-oxan-2-yl]methyl]amino]propyl]purine-2,6-dione
CID 95584239
3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
CID 121279345
1-[3-(2-hydroxy-4-methylideneoxetan-3-yl)propyl]-3,7-dimethylpurine-2,6-dione
CID 66693968
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

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione (CID 40512547) is 1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione is CN(C)c1ccc(C2=NO[C@H](Cn3c(=O)c4c(ncn4C)n(C)c3=O)C2)cc1.
What is the InChIKey of 1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is XHKYLNRIGZARHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-22(2)13-7-5-12(6-8-13)15-9-14(28-21-15)10-25-18(26)16-17(20-11-23(16)3)24(4)19(25)27/h5-8,11,14H,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione?
1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 382.42 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 40512547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).