7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione

C26H30N4O4 — CID 144707260

IUPAC7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione
SMILESCc1ccccc1Oc1nc2c(c(=O)n(CCCO)c(=O)n2C(C)(C)C)n1Cc1ccccc1
InChIInChI=1S/C26H30N4O4/c1-18-11-8-9-14-20(18)34-24-27-22-21(29(24)17-19-12-6-5-7-13-19)23(32)28(15-10-16-31)25(33)30(22)26(2,3)4/h5-9,11-14,31H,10,15-17H2,1-4H3
InChIKeyYCFYCULWOYMEND-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.65
Rot. Bonds7

About 7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione

7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione (PubChem CID 144707260) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione
PubChem CID144707260
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione
SMILESCc1ccccc1Oc1nc2c(c(=O)n(CCCO)c(=O)n2C(C)(C)C)n1Cc1ccccc1
InChIInChI=1S/C26H30N4O4/c1-18-11-8-9-14-20(18)34-24-27-22-21(29(24)17-19-12-6-5-7-13-19)23(32)28(15-10-16-31)25(33)30(22)26(2,3)4/h5-9,11-14,31H,10,15-17H2,1-4H3
InChIKeyYCFYCULWOYMEND-UHFFFAOYSA-N
XLogP3.65
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90403417
2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]oxybenzonitrile
CID 90402935
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypurine-2,6-dione
CID 130445803
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 159564569
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542
8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 162570477
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-(2-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 129113073
7-[(4-tert-butylphenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 132818916
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione
CID 90402460
7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
CID 160528684

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione?
The IUPAC name of 7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione (CID 144707260) is 7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione is Cc1ccccc1Oc1nc2c(c(=O)n(CCCO)c(=O)n2C(C)(C)C)n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione?
The InChIKey is YCFYCULWOYMEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-18-11-8-9-14-20(18)34-24-27-22-21(29(24)17-19-12-6-5-7-13-19)23(32)28(15-10-16-31)25(33)30(22)26(2,3)4/h5-9,11-14,31H,10,15-17H2,1-4H3.
What are the key properties of 7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione?
7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione has a molecular weight of 462.55 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-tert-butyl-1-(3-hydroxypropyl)-8-(2-methylphenoxy)purine-2,6-dione is sourced from PubChem (CID 144707260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).