7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione

C18H21N5O4 — CID 7120114

IUPAC7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@@H](O)c1ccccc1
InChIInChI=1S/C18H21N5O4/c1-21-15-14(16(25)20-18(21)26)23(11-13(24)12-5-3-2-4-6-12)17(19-15)22-7-9-27-10-8-22/h2-6,13,24H,7-11H2,1H3,(H,20,25,26)/t13-/m1/s1
InChIKeyLPLYFHIZMGFXPB-CYBMUJFWSA-N
MW371.40 g/mol
LogP-0.01
Rot. Bonds4

About 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione

7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 7120114) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID7120114
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@@H](O)c1ccccc1
InChIInChI=1S/C18H21N5O4/c1-21-15-14(16(25)20-18(21)26)23(11-13(24)12-5-3-2-4-6-12)17(19-15)22-7-9-27-10-8-22/h2-6,13,24H,7-11H2,1H3,(H,20,25,26)/t13-/m1/s1
InChIKeyLPLYFHIZMGFXPB-CYBMUJFWSA-N
XLogP-0.01
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2-hydroxy-2-phenylethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 3159078
7-(3-chloro-2-hydroxypropyl)-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 3117112
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 91901264
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 99806421
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1014459
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)-8-morpholin-4-ylpurine-2,6-dione
CID 44893581
7-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione;hydrochloride
CID 3064732
8-(azepan-1-yl)-7-[(2R)-3-chloro-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1102620
3-methyl-8-morpholin-4-yl-7-nonylpurine-2,6-dione
CID 3065137
7-[(2R)-3-chloro-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 677803
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 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione (CID 7120114) is 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@@H](O)c1ccccc1.
What is the InChIKey of 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is LPLYFHIZMGFXPB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-21-15-14(16(25)20-18(21)26)23(11-13(24)12-5-3-2-4-6-12)17(19-15)22-7-9-27-10-8-22/h2-6,13,24H,7-11H2,1H3,(H,20,25,26)/t13-/m1/s1.
What are the key properties of 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione?
7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 371.40 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 7120114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).