8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione

C21H28N6O5 — CID 986982

IUPAC8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2C[C@@H](O)COc1ccccc1
InChIInChI=1S/C21H28N6O5/c1-24-18-17(19(30)23-21(24)31)27(13-15(29)14-32-16-5-3-2-4-6-16)20(22-18)26-9-7-25(8-10-26)11-12-28/h2-6,15,28-29H,7-14H2,1H3,(H,23,30,31)/t15-/m1/s1
InChIKeyWUDKCCFBFREMAY-OAHLLOKOSA-N
MW444.49 g/mol
LogP-1.02
Rot. Bonds8

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

8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione (PubChem CID 986982) has the molecular formula C21H28N6O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
PubChem CID986982
Molecular FormulaC21H28N6O5
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2C[C@@H](O)COc1ccccc1
InChIInChI=1S/C21H28N6O5/c1-24-18-17(19(30)23-21(24)31)27(13-15(29)14-32-16-5-3-2-4-6-16)20(22-18)26-9-7-25(8-10-26)11-12-28/h2-6,15,28-29H,7-14H2,1H3,(H,23,30,31)/t15-/m1/s1
InChIKeyWUDKCCFBFREMAY-OAHLLOKOSA-N
XLogP-1.02
TPSA128.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

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-4-ium-1-yl]-7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 6958548
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 987004
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3144895
8-(4-benzylpiperazin-1-yl)-7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 41435129
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 1048854
8-(azepan-1-yl)-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 982349
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3161985
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
8-(4-benzylpiperidin-1-yl)-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 5181451

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione (CID 986982) is 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2C[C@@H](O)COc1ccccc1.
What is the InChIKey of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is WUDKCCFBFREMAY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N6O5/c1-24-18-17(19(30)23-21(24)31)27(13-15(29)14-32-16-5-3-2-4-6-16)20(22-18)26-9-7-25(8-10-26)11-12-28/h2-6,15,28-29H,7-14H2,1H3,(H,23,30,31)/t15-/m1/s1.
What are the key properties of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione?
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 444.49 g/mol, XLogP of -1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 986982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).