sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide

C57H63ClF6N16NaO10- — CID 157342388

About sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide

sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide (PubChem CID 157342388) has the molecular formula C57H63ClF6N16NaO10- and a molecular weight of 1304.66 g/mol. Its IUPAC name is sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide.

Molecular Properties

• Compound Name: sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide
• PubChem CID: 157342388
• Molecular Formula: C57H63ClF6N16NaO10-
• Molecular Weight: 1304.66 g/mol
• Exact Mass: 1303.44
• IUPAC Name: sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide
• SMILES: C.C.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCl)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2nccn2C)n(CC)c1=O.Cn1ccnc1[C-]=O.[Na+].[OH-]
• InChI: InChI=1S/C27H27F3N8O4.C23H22ClF3N6O4.C5H5N2O.2CH4.Na.H2O/c1-4-10-37-24(39)20-22(36(5-2)26(37)41)33-21(38(20)16-42-25(40)23-31-9-11-34(23)3)18-13-32-35(15-18)14-17-7-6-8-19(12-17)27(28,29)30;1-3-8-32-20(34)17-19(31(4-2)21(32)35)29-18(33(17)22(36)37-13-24)15-10-28-30(12-15)11-14-6-5-7-16(9-14)23(25,26)27;1-7-3-2-6-5(7)4-8;;;;/h6-9,11-13,15H,4-5,10,14,16H2,1-3H3;5-7,9-10,12H,3-4,8,11,13H2,1-2H3;2-3H,1H3;2*1H4;;1H2/q;;-1;;;+1;/p-1
• InChIKey: YNCYYGQNOHHHLX-UHFFFAOYSA-M
• XLogP: 5.15
• TPSA: 294.59 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.66
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide?

The IUPAC name of sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide (CID 157342388) is sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide.

What is the SMILES notation for sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide?

The canonical SMILES for sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide is C.C.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCl)n(CC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)c2nccn2C)n(CC)c1=O.Cn1ccnc1[C-]=O.[Na+].[OH-].

What is the InChIKey of sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide?

The InChIKey is YNCYYGQNOHHHLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27F3N8O4.C23H22ClF3N6O4.C5H5N2O.2CH4.Na.H2O/c1-4-10-37-24(39)20-22(36(5-2)26(37)41)33-21(38(20)16-42-25(40)23-31-9-11-34(23)3)18-13-32-35(15-18)14-17-7-6-8-19(12-17)27(28,29)30;1-3-8-32-20(34)17-19(31(4-2)21(32)35)29-18(33(17)22(36)37-13-24)15-10-28-30(12-15)11-14-6-5-7-16(9-14)23(25,26)27;1-7-3-2-6-5(7)4-8;;;;/h6-9,11-13,15H,4-5,10,14,16H2,1-3H3;5-7,9-10,12H,3-4,8,11,13H2,1-2H3;2-3H,1H3;2*1H4;;1H2/q;;-1;;;+1;/p-1.

What are the key properties of sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide?

sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide has a molecular weight of 1304.66 g/mol, XLogP of 5.15, 17 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;chloromethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate;[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 1-methylimidazole-2-carboxylate;methane;(1-methylimidazol-2-yl)methanone;hydroxide is sourced from PubChem (CID 157342388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).