7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione

C23H26N6O4 — CID 99806460

IUPAC7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
SMILESCCc1cccc(OC[C@@H](O)Cn2c(NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C23H26N6O4/c1-3-15-6-4-8-18(10-15)33-14-17(30)13-29-19-20(28(2)23(32)27-21(19)31)26-22(29)25-12-16-7-5-9-24-11-16/h4-11,17,30H,3,12-14H2,1-2H3,(H,25,26)(H,27,31,32)/t17-/m0/s1
InChIKeyUCLLHQZCSUDNOB-KRWDZBQOSA-N
MW450.50 g/mol
LogP1.43
Rot. Bonds9

About 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione

7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione (PubChem CID 99806460) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
PubChem CID99806460
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
SMILESCCc1cccc(OC[C@@H](O)Cn2c(NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C23H26N6O4/c1-3-15-6-4-8-18(10-15)33-14-17(30)13-29-19-20(28(2)23(32)27-21(19)31)26-22(29)25-12-16-7-5-9-24-11-16/h4-11,17,30H,3,12-14H2,1-2H3,(H,25,26)(H,27,31,32)/t17-/m0/s1
InChIKeyUCLLHQZCSUDNOB-KRWDZBQOSA-N
XLogP1.43
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione with MolForge

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Related Compounds

7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 40692624
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione
CID 7214291
3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid
CID 30842575
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
CID 41475528
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methylpurine-2,6-dione
CID 135949625
8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 16805148
8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 1115644
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-ethylphenoxy)-3-methylpurine-2,6-dione
CID 119056763
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The IUPAC name of 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione (CID 99806460) is 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione is CCc1cccc(OC[C@@H](O)Cn2c(NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
The InChIKey is UCLLHQZCSUDNOB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-3-15-6-4-8-18(10-15)33-14-17(30)13-29-19-20(28(2)23(32)27-21(19)31)26-22(29)25-12-16-7-5-9-24-11-16/h4-11,17,30H,3,12-14H2,1-2H3,(H,25,26)(H,27,31,32)/t17-/m0/s1.
What are the key properties of 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione?
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione has a molecular weight of 450.50 g/mol, XLogP of 1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione is sourced from PubChem (CID 99806460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).