7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione

C23H20ClF3N4O4S — CID 90402930

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Sc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N4O4S/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)36-17-5-2-4-16(12-17)35-23(25,26)27/h2,4-9,12,32H,3,10-11,13H2,1H3
InChIKeyIJBVRXWLNJNLIA-UHFFFAOYSA-N
MW540.95 g/mol
LogP4.03
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione (PubChem CID 90402930) has the molecular formula C23H20ClF3N4O4S and a molecular weight of 540.95 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione
PubChem CID90402930
Molecular FormulaC23H20ClF3N4O4S
Molecular Weight540.95 g/mol
Exact Mass540.08
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Sc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N4O4S/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)36-17-5-2-4-16(12-17)35-23(25,26)27/h2,4-9,12,32H,3,10-11,13H2,1H3
InChIKeyIJBVRXWLNJNLIA-UHFFFAOYSA-N
XLogP4.03
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.95
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione (CID 90402930) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Sc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione?
The InChIKey is IJBVRXWLNJNLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4S/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)36-17-5-2-4-16(12-17)35-23(25,26)27/h2,4-9,12,32H,3,10-11,13H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione has a molecular weight of 540.95 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfanylpurine-2,6-dione is sourced from PubChem (CID 90402930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).