disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide

C75H97Cl4F6I2N11Na2O24S4 — CID 158264215

IUPACdisodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide
SMILESCCCC(=O)O.CCCC(=O)OCOC(=O)Cl.CCCC(=O)OCOC(=O)SCC.CCCC(=O)OCOC(=O)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCSC(=O)OCCl.CCSC(=O)OCI.O=S(=O)(Cl)Cl.[H-].[I-].[Na+].[Na+]
InChIInChI=1S/C27H29F3N6O6.C22H22F3N5O2.C8H14O4S.C6H9ClO4.C4H7ClO2S.C4H7IO2S.C4H8O2.Cl2O2S.HI.2Na.H/c1-4-8-20(37)41-16-42-26(40)36-21-23(34(6-3)25(39)35(11-5-2)24(21)38)32-22(36)18-13-31-33(15-18)14-17-9-7-10-19(12-17)27(28,29)30;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;1-3-5-7(9)11-6-12-8(10)13-4-2;1-2-3-5(8)10-4-11-6(7)9;2*1-2-8-4(6)7-3-5;1-2-3-4(5)6;1-5(2,3)4;;;;/h7,9-10,12-13,15H,4-6,8,11,14,16H2,1-3H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;3-6H2,1-2H3;2-4H2,1H3;2*2-3H2,1H3;2-3H2,1H3,(H,5,6);;1H;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyJXGCIBAXTIDUHN-UHFFFAOYSA-M
MW2220.51 g/mol
LogP8.27
Rot. Bonds31

About disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide

disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide (PubChem CID 158264215) has the molecular formula C75H97Cl4F6I2N11Na2O24S4 and a molecular weight of 2220.51 g/mol. Its IUPAC name is disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide.

Molecular Properties

Compound Namedisodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide
PubChem CID158264215
Molecular FormulaC75H97Cl4F6I2N11Na2O24S4
Molecular Weight2220.51 g/mol
Exact Mass2217.21
IUPAC Namedisodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide
SMILESCCCC(=O)O.CCCC(=O)OCOC(=O)Cl.CCCC(=O)OCOC(=O)SCC.CCCC(=O)OCOC(=O)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCSC(=O)OCCl.CCSC(=O)OCI.O=S(=O)(Cl)Cl.[H-].[I-].[Na+].[Na+]
InChIInChI=1S/C27H29F3N6O6.C22H22F3N5O2.C8H14O4S.C6H9ClO4.C4H7ClO2S.C4H7IO2S.C4H8O2.Cl2O2S.HI.2Na.H/c1-4-8-20(37)41-16-42-26(40)36-21-23(34(6-3)25(39)35(11-5-2)24(21)38)32-22(36)18-13-31-33(15-18)14-17-9-7-10-19(12-17)27(28,29)30;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;1-3-5-7(9)11-6-12-8(10)13-4-2;1-2-3-5(8)10-4-11-6(7)9;2*1-2-8-4(6)7-3-5;1-2-3-4(5)6;1-5(2,3)4;;;;/h7,9-10,12-13,15H,4-6,8,11,14,16H2,1-3H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;3-6H2,1-2H3;2-4H2,1H3;2*2-3H2,1H3;2-3H2,1H3,(H,5,6);;1H;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyJXGCIBAXTIDUHN-UHFFFAOYSA-M
XLogP8.27
TPSA435.66 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds31
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002220.51
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide?
The IUPAC name of disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide (CID 158264215) is disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide.
What is the SMILES notation for disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide?
The canonical SMILES for disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide is CCCC(=O)O.CCCC(=O)OCOC(=O)Cl.CCCC(=O)OCOC(=O)SCC.CCCC(=O)OCOC(=O)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCSC(=O)OCCl.CCSC(=O)OCI.O=S(=O)(Cl)Cl.[H-].[I-].[Na+].[Na+].
What is the InChIKey of disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide?
The InChIKey is JXGCIBAXTIDUHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29F3N6O6.C22H22F3N5O2.C8H14O4S.C6H9ClO4.C4H7ClO2S.C4H7IO2S.C4H8O2.Cl2O2S.HI.2Na.H/c1-4-8-20(37)41-16-42-26(40)36-21-23(34(6-3)25(39)35(11-5-2)24(21)38)32-22(36)18-13-31-33(15-18)14-17-9-7-10-19(12-17)27(28,29)30;1-3-8-30-20(31)17-10-18(27-19(17)29(4-2)21(30)32)15-11-26-28(13-15)12-14-6-5-7-16(9-14)22(23,24)25;1-3-5-7(9)11-6-12-8(10)13-4-2;1-2-3-5(8)10-4-11-6(7)9;2*1-2-8-4(6)7-3-5;1-2-3-4(5)6;1-5(2,3)4;;;;/h7,9-10,12-13,15H,4-6,8,11,14,16H2,1-3H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;3-6H2,1-2H3;2-4H2,1H3;2*2-3H2,1H3;2-3H2,1H3,(H,5,6);;1H;;;/q;;;;;;;;;2*+1;-1/p-1.
What are the key properties of disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide?
disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide has a molecular weight of 2220.51 g/mol, XLogP of 8.27, 31 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;butanoic acid;butanoyloxymethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;carbonochloridoyloxymethyl butanoate;chloromethyl ethylsulfanylformate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;ethylsulfanylcarbonyloxymethyl butanoate;hydride;iodomethyl ethylsulfanylformate;sulfuryl dichloride;iodide is sourced from PubChem (CID 158264215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).