3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C55H56F6N10O11S — CID 158277730

IUPAC3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCC(O)CCn1c(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)n(C)c1=O.Cc1ccc(S(=O)(=O)OCCC(C)O)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1
InChIInChI=1S/C24H24F3N5O4.C20H16F3N5O3.C11H16O4S/c1-15(33)9-11-31-22(34)20-21(30(2)23(31)35)29-19(32(20)14-17-7-3-4-10-28-17)13-16-6-5-8-18(12-16)36-24(25,26)27;1-27-17-16(18(29)26-19(27)30)28(11-13-6-2-3-8-24-13)15(25-17)10-12-5-4-7-14(9-12)31-20(21,22)23;1-9-3-5-11(6-4-9)16(13,14)15-8-7-10(2)12/h3-8,10,12,15,33H,9,11,13-14H2,1-2H3;2-9H,10-11H2,1H3,(H,26,29,30);3-6,10,12H,7-8H2,1-2H3
InChIKeyGJUXWSSURAGQTE-UHFFFAOYSA-N
MW1179.17 g/mol
LogP6.43
Rot. Bonds18

About 3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 158277730) has the molecular formula C55H56F6N10O11S and a molecular weight of 1179.17 g/mol. Its IUPAC name is 3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID158277730
Molecular FormulaC55H56F6N10O11S
Molecular Weight1179.17 g/mol
Exact Mass1178.38
IUPAC Name3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCC(O)CCn1c(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)n(C)c1=O.Cc1ccc(S(=O)(=O)OCCC(C)O)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1
InChIInChI=1S/C24H24F3N5O4.C20H16F3N5O3.C11H16O4S/c1-15(33)9-11-31-22(34)20-21(30(2)23(31)35)29-19(32(20)14-17-7-3-4-10-28-17)13-16-6-5-8-18(12-16)36-24(25,26)27;1-27-17-16(18(29)26-19(27)30)28(11-13-6-2-3-8-24-13)15(25-17)10-12-5-4-7-14(9-12)31-20(21,22)23;1-9-3-5-11(6-4-9)16(13,14)15-8-7-10(2)12/h3-8,10,12,15,33H,9,11,13-14H2,1-2H3;2-9H,10-11H2,1H3,(H,26,29,30);3-6,10,12H,7-8H2,1-2H3
InChIKeyGJUXWSSURAGQTE-UHFFFAOYSA-N
XLogP6.43
TPSA262.57 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.17
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 158277730) is 3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is CC(O)CCn1c(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccccn2)n(C)c1=O.Cc1ccc(S(=O)(=O)OCCC(C)O)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1.
What is the InChIKey of 3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The InChIKey is GJUXWSSURAGQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4.C20H16F3N5O3.C11H16O4S/c1-15(33)9-11-31-22(34)20-21(30(2)23(31)35)29-19(32(20)14-17-7-3-4-10-28-17)13-16-6-5-8-18(12-16)36-24(25,26)27;1-27-17-16(18(29)26-19(27)30)28(11-13-6-2-3-8-24-13)15(25-17)10-12-5-4-7-14(9-12)31-20(21,22)23;1-9-3-5-11(6-4-9)16(13,14)15-8-7-10(2)12/h3-8,10,12,15,33H,9,11,13-14H2,1-2H3;2-9H,10-11H2,1H3,(H,26,29,30);3-6,10,12H,7-8H2,1-2H3.
What are the key properties of 3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 1179.17 g/mol, XLogP of 6.43, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutyl 4-methylbenzenesulfonate;1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 158277730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).