7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

C22H29N5O5 — CID 3137581

IUPAC7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCCc1ccc(OCC(O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H29N5O5/c1-4-15-5-7-17(8-6-15)32-14-16(28)13-27-18-19(24(2)22(30)25(3)20(18)29)23-21(27)26-9-11-31-12-10-26/h5-8,16,28H,4,9-14H2,1-3H3
InChIKeyYZZWWLUZXNVFTO-UHFFFAOYSA-N
MW443.50 g/mol
LogP0.27
Rot. Bonds7

About 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 3137581) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID3137581
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Name7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCCc1ccc(OCC(O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H29N5O5/c1-4-15-5-7-17(8-6-15)32-14-16(28)13-27-18-19(24(2)22(30)25(3)20(18)29)23-21(27)26-9-11-31-12-10-26/h5-8,16,28H,4,9-14H2,1-3H3
InChIKeyYZZWWLUZXNVFTO-UHFFFAOYSA-N
XLogP0.27
TPSA103.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980683
8-(azepan-1-yl)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3522942
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3144883
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41435080
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 1164045
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 7011849
7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 980840
7-[(2R)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 7214251
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride
CID 110175191

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (CID 3137581) is 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is CCc1ccc(OCC(O)Cn2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is YZZWWLUZXNVFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-4-15-5-7-17(8-6-15)32-14-16(28)13-27-18-19(24(2)22(30)25(3)20(18)29)23-21(27)26-9-11-31-12-10-26/h5-8,16,28H,4,9-14H2,1-3H3.
What are the key properties of 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 443.50 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 3137581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).