butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate

C114H155Cl4F9IN17O28S5 — CID 159580550

About butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate

butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate (PubChem CID 159580550) has the molecular formula C114H155Cl4F9IN17O28S5 and a molecular weight of 2812.62 g/mol. Its IUPAC name is butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate.

Molecular Properties

• Compound Name: butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate
• PubChem CID: 159580550
• Molecular Formula: C114H155Cl4F9IN17O28S5
• Molecular Weight: 2812.62 g/mol
• Exact Mass: 2808.75
• IUPAC Name: butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate
• SMILES: CC.CC(Cl)OC(=O)Cl.CCCC(=O)O.CCCC(=O)OC(C)OC(=O)SCC.CCCC(=O)OC(C)OC(=O)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.CCCC(=O)OC(C)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.CCS.CCSC(=O)OC(C)Cl.CCSC(=O)OC(C)I.CCSC(=O)OC(C)OC(=O)Cl.[2H]C
• InChI: InChI=1S/C28H31F3N6O6.C27H31F3N6O4.C22H22F3N5O2.C9H16O4S.C6H9ClO4S.C5H9ClO2S.C5H9IO2S.C4H8O2.C3H4Cl2O2.C2H6S.C2H6.CH4/c1-5-9-21(38)42-17(4)43-27(41)37-22-24(35(7-3)26(40)36(12-6-2)25(22)39)33-23(37)19-14-32-34(16-19)15-18-10-8-11-20(13-18)28(29,30)31;1-5-9-21(37)40-17(4)36-22-24(34(7-3)26(39)35(12-6-2)25(22)38)32-23(36)19-14-31-33(16-19)15-18-10-8-11-20(13-18)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;1-4-6-8(10)12-7(3)13-9(11)14-5-2;1-3-12-6(9)11-4(2)10-5(7)8;2*1-3-9-5(7)8-4(2)6;1-2-3-4(5)6;1-2(4)7-3(5)6;1-2-3;1-2;/h8,10-11,13-14,16-17H,5-7,9,12,15H2,1-4H3;8,10-11,13-14,16-17H,5-7,9,12,15H2,1-4H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;7H,4-6H2,1-3H3;4H,3H2,1-2H3;2*4H,3H2,1-2H3;2-3H2,1H3,(H,5,6);2H,1H3;3H,2H2,1H3;1-2H3;1H4/i;;;;;;;;;;;1D
• InChIKey: MIYSFHLYUPKLBD-VGWWXRIYSA-N
• XLogP: 28.05
• TPSA: 533.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 49
• Rotatable Bonds: 41
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2812.62
LogP ≤ 5	28.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	49

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'}

Frequently Asked Questions

What is the IUPAC name of butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate?

The IUPAC name of butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate (CID 159580550) is butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate.

What is the SMILES notation for butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate?

The canonical SMILES for butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate is CC.CC(Cl)OC(=O)Cl.CCCC(=O)O.CCCC(=O)OC(C)OC(=O)SCC.CCCC(=O)OC(C)OC(=O)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.CCCC(=O)OC(C)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.CCS.CCSC(=O)OC(C)Cl.CCSC(=O)OC(C)I.CCSC(=O)OC(C)OC(=O)Cl.[2H]C.

What is the InChIKey of butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate?

The InChIKey is MIYSFHLYUPKLBD-VGWWXRIYSA-N. The full InChI is InChI=1S/C28H31F3N6O6.C27H31F3N6O4.C22H22F3N5O2.C9H16O4S.C6H9ClO4S.C5H9ClO2S.C5H9IO2S.C4H8O2.C3H4Cl2O2.C2H6S.C2H6.CH4/c1-5-9-21(38)42-17(4)43-27(41)37-22-24(35(7-3)26(40)36(12-6-2)25(22)39)33-23(37)19-14-32-34(16-19)15-18-10-8-11-20(13-18)28(29,30)31;1-5-9-21(37)40-17(4)36-22-24(34(7-3)26(39)35(12-6-2)25(22)38)32-23(36)19-14-31-33(16-19)15-18-10-8-11-20(13-18)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;1-4-6-8(10)12-7(3)13-9(11)14-5-2;1-3-12-6(9)11-4(2)10-5(7)8;2*1-3-9-5(7)8-4(2)6;1-2-3-4(5)6;1-2(4)7-3(5)6;1-2-3;1-2;/h8,10-11,13-14,16-17H,5-7,9,12,15H2,1-4H3;8,10-11,13-14,16-17H,5-7,9,12,15H2,1-4H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;7H,4-6H2,1-3H3;4H,3H2,1-2H3;2*4H,3H2,1-2H3;2-3H2,1H3,(H,5,6);2H,1H3;3H,2H2,1H3;1-2H3;1H4/i;;;;;;;;;;;1D.

What are the key properties of butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate?

butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate has a molecular weight of 2812.62 g/mol, XLogP of 28.05, 41 rotatable bonds, 2 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for butanoic acid;1-butanoyloxyethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;1-carbonochloridoyloxyethyl ethylsulfanylformate;1-chloroethyl carbonochloridate;1-chloroethyl ethylsulfanylformate;deuteriomethane;ethane;ethanethiol;1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;1-ethylsulfanylcarbonyloxyethyl butanoate;1-iodoethyl ethylsulfanylformate is sourced from PubChem (CID 159580550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).