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 oxane-4-carboxylate;methane;oxan-4-ylmethanone;hydroxide

C59H71ClF6N12NaO12- — CID 158286672

IUPACsodium;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 oxane-4-carboxylate;methane;oxan-4-ylmethanone;hydroxide
SMILESC.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)C2CCOCC2)n(CC)c1=O.O=[C-]C1CCOCC1.[Na+].[OH-]
InChIInChI=1S/C28H31F3N6O5.C23H22ClF3N6O4.C6H9O2.2CH4.Na.H2O/c1-3-10-36-25(38)22-24(35(4-2)27(36)40)33-23(37(22)17-42-26(39)19-8-11-41-12-9-19)20-14-32-34(16-20)15-18-6-5-7-21(13-18)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;7-5-6-1-3-8-4-2-6;;;;/h5-7,13-14,16,19H,3-4,8-12,15,17H2,1-2H3;5-7,9-10,12H,3-4,8,11,13H2,1-2H3;6H,1-4H2;2*1H4;;1H2/q;;-1;;;+1;/p-1
InChIKeySOGZHRNWZAPCHP-UHFFFAOYSA-M
MW1312.72 g/mol
LogP6.17
Rot. Bonds17

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 oxane-4-carboxylate;methane;oxan-4-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 oxane-4-carboxylate;methane;oxan-4-ylmethanone;hydroxide (PubChem CID 158286672) has the molecular formula C59H71ClF6N12NaO12- and a molecular weight of 1312.72 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 oxane-4-carboxylate;methane;oxan-4-ylmethanone;hydroxide.

Molecular Properties

Compound Namesodium;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 oxane-4-carboxylate;methane;oxan-4-ylmethanone;hydroxide
PubChem CID158286672
Molecular FormulaC59H71ClF6N12NaO12-
Molecular Weight1312.72 g/mol
Exact Mass1311.48
IUPAC Namesodium;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 oxane-4-carboxylate;methane;oxan-4-ylmethanone;hydroxide
SMILESC.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)C2CCOCC2)n(CC)c1=O.O=[C-]C1CCOCC1.[Na+].[OH-]
InChIInChI=1S/C28H31F3N6O5.C23H22ClF3N6O4.C6H9O2.2CH4.Na.H2O/c1-3-10-36-25(38)22-24(35(4-2)27(36)40)33-23(37(22)17-42-26(39)19-8-11-41-12-9-19)20-14-32-34(16-20)15-18-6-5-7-21(13-18)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;7-5-6-1-3-8-4-2-6;;;;/h5-7,13-14,16,19H,3-4,8-12,15,17H2,1-2H3;5-7,9-10,12H,3-4,8,11,13H2,1-2H3;6H,1-4H2;2*1H4;;1H2/q;;-1;;;+1;/p-1
InChIKeySOGZHRNWZAPCHP-UHFFFAOYSA-M
XLogP6.17
TPSA277.41 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.72
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 oxane-4-carboxylate;methane;oxan-4-ylmethanone;hydroxide with MolForge

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Related Compounds

[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl butanoate
CID 15986926
[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 4-methylpiperazine-1-carboxylate
CID 57973313
[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pentanoate
CID 66813148
[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclohexanecarboxylate
CID 66820350
4-[[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutanoic acid
CID 66820485
1-[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]ethyl butanoate
CID 66820490
[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl cyclopentanecarboxylate
CID 66820736
[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl hexanoate
CID 66820739
[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl 3-methylbutanoate
CID 66821317
4-O-(chloromethyl) 1-O-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl] butanedioate
CID 91106964
1-[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl butanoate
CID 139476405
1-[3-Ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]propyl bicyclo[2.2.2]octane-1-carboxylate
CID 139476406

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 oxane-4-carboxylate;methane;oxan-4-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 oxane-4-carboxylate;methane;oxan-4-ylmethanone;hydroxide (CID 158286672) 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 oxane-4-carboxylate;methane;oxan-4-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 oxane-4-carboxylate;methane;oxan-4-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 oxane-4-carboxylate;methane;oxan-4-ylmethanone;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)C2CCOCC2)n(CC)c1=O.O=[C-]C1CCOCC1.[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 oxane-4-carboxylate;methane;oxan-4-ylmethanone;hydroxide?
The InChIKey is SOGZHRNWZAPCHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31F3N6O5.C23H22ClF3N6O4.C6H9O2.2CH4.Na.H2O/c1-3-10-36-25(38)22-24(35(4-2)27(36)40)33-23(37(22)17-42-26(39)19-8-11-41-12-9-19)20-14-32-34(16-20)15-18-6-5-7-21(13-18)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;7-5-6-1-3-8-4-2-6;;;;/h5-7,13-14,16,19H,3-4,8-12,15,17H2,1-2H3;5-7,9-10,12H,3-4,8,11,13H2,1-2H3;6H,1-4H2;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 oxane-4-carboxylate;methane;oxan-4-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 oxane-4-carboxylate;methane;oxan-4-ylmethanone;hydroxide has a molecular weight of 1312.72 g/mol, XLogP of 6.17, 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 oxane-4-carboxylate;methane;oxan-4-ylmethanone;hydroxide is sourced from PubChem (CID 158286672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).