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 pyridine-3-carboxylate;pyridin-3-ylmethanone;hydroxide

C57H53ClF6N14NaO10- — CID 161152380

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 pyridine-3-carboxylate;pyridin-3-ylmethanone;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 pyridine-3-carboxylate;pyridin-3-ylmethanone;hydroxide (PubChem CID 161152380) has the molecular formula C57H53ClF6N14NaO10- and a molecular weight of 1266.57 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 pyridine-3-carboxylate;pyridin-3-ylmethanone;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 pyridine-3-carboxylate;pyridin-3-ylmethanone;hydroxide
• PubChem CID: 161152380
• Molecular Formula: C57H53ClF6N14NaO10-
• Molecular Weight: 1266.57 g/mol
• Exact Mass: 1265.36
• 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 pyridine-3-carboxylate;pyridin-3-ylmethanone;hydroxide
• SMILES: 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)c2cccnc2)n(CC)c1=O.O=[C-]c1cccnc1.[Na+].[OH-]
• InChI: InChI=1S/C28H26F3N7O4.C23H22ClF3N6O4.C6H4NO.Na.H2O/c1-3-11-37-25(39)22-24(36(4-2)27(37)41)34-23(38(22)17-42-26(40)19-8-6-10-32-13-19)20-14-33-35(16-20)15-18-7-5-9-21(12-18)28(29,30)31;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;8-5-6-2-1-3-7-4-6;;/h5-10,12-14,16H,3-4,11,15,17H2,1-2H3;5-7,9-10,12H,3-4,8,11,13H2,1-2H3;1-4H;;1H2/q;;-1;+1;/p-1
• InChIKey: VUPQKRPXIWBFTO-UHFFFAOYSA-M
• XLogP: 5.20
• TPSA: 284.73 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.57
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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 pyridine-3-carboxylate;pyridin-3-ylmethanone;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 pyridine-3-carboxylate;pyridin-3-ylmethanone;hydroxide (CID 161152380) 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 pyridine-3-carboxylate;pyridin-3-ylmethanone;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 pyridine-3-carboxylate;pyridin-3-ylmethanone;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 pyridine-3-carboxylate;pyridin-3-ylmethanone;hydroxide is 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)c2cccnc2)n(CC)c1=O.O=[C-]c1cccnc1.[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 pyridine-3-carboxylate;pyridin-3-ylmethanone;hydroxide?

The InChIKey is VUPQKRPXIWBFTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26F3N7O4.C23H22ClF3N6O4.C6H4NO.Na.H2O/c1-3-11-37-25(39)22-24(36(4-2)27(37)41)34-23(38(22)17-42-26(40)19-8-6-10-32-13-19)20-14-33-35(16-20)15-18-7-5-9-21(12-18)28(29,30)31;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;8-5-6-2-1-3-7-4-6;;/h5-10,12-14,16H,3-4,11,15,17H2,1-2H3;5-7,9-10,12H,3-4,8,11,13H2,1-2H3;1-4H;;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 pyridine-3-carboxylate;pyridin-3-ylmethanone;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 pyridine-3-carboxylate;pyridin-3-ylmethanone;hydroxide has a molecular weight of 1266.57 g/mol, XLogP of 5.20, 17 rotatable bonds, 0 hydrogen bond donors, and 24 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 pyridine-3-carboxylate;pyridin-3-ylmethanone;hydroxide is sourced from PubChem (CID 161152380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).