8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione

C20H27N5O4 — CID 3159070

IUPAC8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C20H27N5O4/c1-5-24(6-2)19-21-17-16(18(27)23(4)20(28)22(17)3)25(19)12-14(26)13-29-15-10-8-7-9-11-15/h7-11,14,26H,5-6,12-13H2,1-4H3
InChIKeyARLOHXFCXWWIHU-UHFFFAOYSA-N
MW401.47 g/mol
LogP0.72
Rot. Bonds8

About 8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione

8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 3159070) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
PubChem CID3159070
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C20H27N5O4/c1-5-24(6-2)19-21-17-16(18(27)23(4)20(28)22(17)3)25(19)12-14(26)13-29-15-10-8-7-9-11-15/h7-11,14,26H,5-6,12-13H2,1-4H3
InChIKeyARLOHXFCXWWIHU-UHFFFAOYSA-N
XLogP0.72
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 980664
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 40637526
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 7011849
8-(dimethylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6485849
8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3147928
7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135613199

Frequently Asked Questions

What is the IUPAC name of 8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione (CID 3159070) is 8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione is CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1ccccc1.
What is the InChIKey of 8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is ARLOHXFCXWWIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-5-24(6-2)19-21-17-16(18(27)23(4)20(28)22(17)3)25(19)12-14(26)13-29-15-10-8-7-9-11-15/h7-11,14,26H,5-6,12-13H2,1-4H3.
What are the key properties of 8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione?
8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 401.47 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(diethylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3159070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).