7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione

C24H27N5O4 — CID 1115621

IUPAC7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
SMILESCc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2C)cc1
InChIInChI=1S/C24H27N5O4/c1-15-8-10-17(11-9-15)12-25-23-26-21-20(22(31)27-24(32)28(21)3)29(23)13-18(30)14-33-19-7-5-4-6-16(19)2/h4-11,18,30H,12-14H2,1-3H3,(H,25,26)(H,27,31,32)/t18-/m0/s1
InChIKeyFGRAEEHAXXCDCT-SFHVURJKSA-N
MW449.51 g/mol
LogP2.09
Rot. Bonds8

About 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione

7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione (PubChem CID 1115621) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
PubChem CID1115621
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
SMILESCc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2C)cc1
InChIInChI=1S/C24H27N5O4/c1-15-8-10-17(11-9-15)12-25-23-26-21-20(22(31)27-24(32)28(21)3)29(23)13-18(30)14-33-19-7-5-4-6-16(19)2/h4-11,18,30H,12-14H2,1-3H3,(H,25,26)(H,27,31,32)/t18-/m0/s1
InChIKeyFGRAEEHAXXCDCT-SFHVURJKSA-N
XLogP2.09
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione with MolForge

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Related Compounds

8-(ethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3132253
2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 3255059
8-hydrazinyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 7007070
2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium
CID 7109210
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 981019
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 1115644
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3845626
8-(2-hydroxyethylamino)-7-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40537553
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione
CID 91901253

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione (CID 1115621) is 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione is Cc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2C)cc1.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione?
The InChIKey is FGRAEEHAXXCDCT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-15-8-10-17(11-9-15)12-25-23-26-21-20(22(31)27-24(32)28(21)3)29(23)13-18(30)14-33-19-7-5-4-6-16(19)2/h4-11,18,30H,12-14H2,1-3H3,(H,25,26)(H,27,31,32)/t18-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione?
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione has a molecular weight of 449.51 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione is sourced from PubChem (CID 1115621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).