1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C24H23F3N4O6 — CID 90402334

IUPAC1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCOc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
InChIInChI=1S/C24H23F3N4O6/c1-29-20-19(21(33)30(23(29)34)11-4-12-32)31(14-15-7-9-16(35-2)10-8-15)22(28-20)36-17-5-3-6-18(13-17)37-24(25,26)27/h3,5-10,13,32H,4,11-12,14H2,1-2H3
InChIKeyMPTQZTQWMLLAPT-UHFFFAOYSA-N
MW520.46 g/mol
LogP3.03
Rot. Bonds9

About 1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402334) has the molecular formula C24H23F3N4O6 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402334
Molecular FormulaC24H23F3N4O6
Molecular Weight520.46 g/mol
Exact Mass520.16
IUPAC Name1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCOc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1
InChIInChI=1S/C24H23F3N4O6/c1-29-20-19(21(33)30(23(29)34)11-4-12-32)31(14-15-7-9-16(35-2)10-8-15)22(28-20)36-17-5-3-6-18(13-17)37-24(25,26)27/h3,5-10,13,32H,4,11-12,14H2,1-2H3
InChIKeyMPTQZTQWMLLAPT-UHFFFAOYSA-N
XLogP3.03
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402334) is 1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is COc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.
What is the InChIKey of 1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is MPTQZTQWMLLAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O6/c1-29-20-19(21(33)30(23(29)34)11-4-12-32)31(14-15-7-9-16(35-2)10-8-15)22(28-20)36-17-5-3-6-18(13-17)37-24(25,26)27/h3,5-10,13,32H,4,11-12,14H2,1-2H3.
What are the key properties of 1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 520.46 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).