7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione

C19H25N5O5 — CID 40692624

IUPAC7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
SMILESCCc1cccc(OC[C@@H](O)Cn2c(NCCO)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C19H25N5O5/c1-3-12-5-4-6-14(9-12)29-11-13(26)10-24-15-16(21-18(24)20-7-8-25)23(2)19(28)22-17(15)27/h4-6,9,13,25-26H,3,7-8,10-11H2,1-2H3,(H,20,21)(H,22,27,28)/t13-/m0/s1
InChIKeyHNDRRWLRBUUJSP-ZDUSSCGKSA-N
MW403.44 g/mol
LogP-0.17
Rot. Bonds9

About 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione

7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione (PubChem CID 40692624) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
PubChem CID40692624
Molecular FormulaC19H25N5O5
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
SMILESCCc1cccc(OC[C@@H](O)Cn2c(NCCO)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C19H25N5O5/c1-3-12-5-4-6-14(9-12)29-11-13(26)10-24-15-16(21-18(24)20-7-8-25)23(2)19(28)22-17(15)27/h4-6,9,13,25-26H,3,7-8,10-11H2,1-2H3,(H,20,21)(H,22,27,28)/t13-/m0/s1
InChIKeyHNDRRWLRBUUJSP-ZDUSSCGKSA-N
XLogP-0.17
TPSA134.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]amino]propanoic acid
CID 30842575
7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-3-methylpurine-2,6-dione
CID 7214291
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pyridin-3-ylmethylamino)purine-2,6-dione
CID 99806460
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione
CID 41475528
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
8-(azepan-1-yl)-7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 16805148
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 1130693
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
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
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 981036

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione (CID 40692624) is 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione is CCc1cccc(OC[C@@H](O)Cn2c(NCCO)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione?
The InChIKey is HNDRRWLRBUUJSP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N5O5/c1-3-12-5-4-6-14(9-12)29-11-13(26)10-24-15-16(21-18(24)20-7-8-25)23(2)19(28)22-17(15)27/h4-6,9,13,25-26H,3,7-8,10-11H2,1-2H3,(H,20,21)(H,22,27,28)/t13-/m0/s1.
What are the key properties of 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione?
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione has a molecular weight of 403.44 g/mol, XLogP of -0.17, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 40692624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).