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

C21H28N6O4 — CID 92651890

IUPAC8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2C[C@H](O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C21H28N6O4/c1-23-18-17(19(30)24(2)21(23)31)27(14-16(29)15-6-4-3-5-7-15)20(22-18)26-10-8-25(9-11-26)12-13-28/h3-7,16,28-29H,8-14H2,1-2H3/t16-/m0/s1
InChIKeyNFSAROQNKMZXKA-INIZCTEOSA-N
MW428.49 g/mol
LogP-0.72
Rot. Bonds6

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

8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 92651890) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID92651890
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2C[C@H](O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C21H28N6O4/c1-23-18-17(19(30)24(2)21(23)31)27(14-16(29)15-6-4-3-5-7-15)20(22-18)26-10-8-25(9-11-26)12-13-28/h3-7,16,28-29H,8-14H2,1-2H3/t16-/m0/s1
InChIKeyNFSAROQNKMZXKA-INIZCTEOSA-N
XLogP-0.72
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 986935
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 1164045
8-amino-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 30842740
8-hydrazinyl-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 1402237
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 41000325
7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 30842714
benzyl-[3-(1,3-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]azanium chloride
CID 110175191
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3159078
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 7011849
7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 987034
6-(2-hydroxy-2-phenylethyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3738407

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione (CID 92651890) is 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCN(CCO)CC3)n2C[C@H](O)c2ccccc2)n(C)c1=O.
What is the InChIKey of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is NFSAROQNKMZXKA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-23-18-17(19(30)24(2)21(23)31)27(14-16(29)15-6-4-3-5-7-15)20(22-18)26-10-8-25(9-11-26)12-13-28/h3-7,16,28-29H,8-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione?
8-[4-(2-hydroxyethyl)piperazin-1-yl]-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 428.49 g/mol, XLogP of -0.72, 6 rotatable bonds, 2 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-2-phenylethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 92651890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).