8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione

C18H23N5O5 — CID 40537553

IUPAC8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCc1ccc(OC[C@H](O)Cn2c(NCCO)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C18H23N5O5/c1-11-3-5-13(6-4-11)28-10-12(25)9-23-14-15(20-17(23)19-7-8-24)22(2)18(27)21-16(14)26/h3-6,12,24-25H,7-10H2,1-2H3,(H,19,20)(H,21,26,27)/t12-/m1/s1
InChIKeyVIOMEDYMZQYAHC-GFCCVEGCSA-N
MW389.41 g/mol
LogP-0.42
Rot. Bonds8

About 8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione

8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 40537553) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
PubChem CID40537553
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
SMILESCc1ccc(OC[C@H](O)Cn2c(NCCO)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C18H23N5O5/c1-11-3-5-13(6-4-11)28-10-12(25)9-23-14-15(20-17(23)19-7-8-24)22(2)18(27)21-16(14)26/h3-6,12,24-25H,7-10H2,1-2H3,(H,19,20)(H,21,26,27)/t12-/m1/s1
InChIKeyVIOMEDYMZQYAHC-GFCCVEGCSA-N
XLogP-0.42
TPSA134.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
CID 41003590
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ium-4-ylpropylamino)purine-2,6-dione
CID 7010770
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
CID 7010771
7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 40692624
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 16805172
7-[(2S)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 40692660
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione
CID 40692650
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 8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione (CID 40537553) is 8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione is Cc1ccc(OC[C@H](O)Cn2c(NCCO)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
The InChIKey is VIOMEDYMZQYAHC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-11-3-5-13(6-4-11)28-10-12(25)9-23-14-15(20-17(23)19-7-8-24)22(2)18(27)21-16(14)26/h3-6,12,24-25H,7-10H2,1-2H3,(H,19,20)(H,21,26,27)/t12-/m1/s1.
What are the key properties of 8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione?
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 389.41 g/mol, XLogP of -0.42, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 40537553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).