8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

C23H32N6O6 — CID 1164045

IUPAC8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(OC[C@H](O)Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H32N6O6/c1-25-20-19(21(32)26(2)23(25)33)29(22(24-20)28-10-8-27(9-11-28)12-13-30)14-16(31)15-35-18-6-4-17(34-3)5-7-18/h4-7,16,30-31H,8-15H2,1-3H3/t16-/m1/s1
InChIKeyOBVHXKRXZOOFJY-MRXNPFEDSA-N
MW488.55 g/mol
LogP-1.00
Rot. Bonds9

About 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1164045) has the molecular formula C23H32N6O6 and a molecular weight of 488.55 g/mol. Its IUPAC name is 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1164045
Molecular FormulaC23H32N6O6
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC Name8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(OC[C@H](O)Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H32N6O6/c1-25-20-19(21(32)26(2)23(25)33)29(22(24-20)28-10-8-27(9-11-28)12-13-30)14-16(31)15-35-18-6-4-17(34-3)5-7-18/h4-7,16,30-31H,8-15H2,1-3H3/t16-/m1/s1
InChIKeyOBVHXKRXZOOFJY-MRXNPFEDSA-N
XLogP-1.00
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3144883
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 986935
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
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-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 3137581
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 7011849
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 92651890
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 986999
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 986997
7-[(2R)-3-(4-bromophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 987010
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 986982

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 1164045) is 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(OC[C@H](O)Cn2c(N3CCN(CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is OBVHXKRXZOOFJY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H32N6O6/c1-25-20-19(21(32)26(2)23(25)33)29(22(24-20)28-10-8-27(9-11-28)12-13-30)14-16(31)15-35-18-6-4-17(34-3)5-7-18/h4-7,16,30-31H,8-15H2,1-3H3/t16-/m1/s1.
What are the key properties of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 488.55 g/mol, XLogP of -1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1164045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).