7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione

C22H22N4O5 — CID 91901253

IUPAC7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(Oc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H22N4O5/c1-14-8-6-7-11-17(14)30-13-15(27)12-26-18-19(25(2)21(29)24-20(18)28)23-22(26)31-16-9-4-3-5-10-16/h3-11,15,27H,12-13H2,1-2H3,(H,24,28,29)
InChIKeyDUVGLNKXUKWEOS-UHFFFAOYSA-N
MW422.44 g/mol
LogP1.96
Rot. Bonds7

About 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione

7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione (PubChem CID 91901253) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione
PubChem CID91901253
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(Oc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C22H22N4O5/c1-14-8-6-7-11-17(14)30-13-15(27)12-26-18-19(25(2)21(29)24-20(18)28)23-22(26)31-16-9-4-3-5-10-16/h3-11,15,27H,12-13H2,1-2H3,(H,24,28,29)
InChIKeyDUVGLNKXUKWEOS-UHFFFAOYSA-N
XLogP1.96
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione with MolForge

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Related Compounds

7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-(4-methylphenoxy)purine-2,6-dione
CID 99806395
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901256
8-hydrazinyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 7007070
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 91901269
2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 3255059
8-(ethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3132253
8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 981063
8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 41036449
7-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 99806456
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
CID 41476012
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
CID 1115621

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione (CID 91901253) is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione is Cc1ccccc1OCC(O)Cn1c(Oc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione?
The InChIKey is DUVGLNKXUKWEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-14-8-6-7-11-17(14)30-13-15(27)12-26-18-19(25(2)21(29)24-20(18)28)23-22(26)31-16-9-4-3-5-10-16/h3-11,15,27H,12-13H2,1-2H3,(H,24,28,29).
What are the key properties of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione?
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione has a molecular weight of 422.44 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione is sourced from PubChem (CID 91901253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).