sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide

C77H83Cl3F9N17NaO14- — CID 159406440

IUPACsodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide
SMILESCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.CCC[C-]=O.CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCl)n(CC)c1=O.O=C(Cl)OCCl.[Na+].[OH-]
InChIInChI=1S/C26H29F3N6O4.C23H22ClF3N6O4.C22H22F3N5O2.C4H7O.C2H2Cl2O2.Na.H2O/c1-4-8-20(36)39-16-35-21-23(33(6-3)25(38)34(11-5-2)24(21)37)31-22(35)18-13-30-32(15-18)14-17-9-7-10-19(12-17)26(27,28)29;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;1-3-8-30-20(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;1-2-3-4-5;3-1-6-2(4)5;;/h7,9-10,12-13,15H,4-6,8,11,14,16H2,1-3H3;5-7,9-10,12H,3-4,8,11,13H2,1-2H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2-3H2,1H3;1H2;;1H2/q;;;-1;;+1;/p-1
InChIKeyGZHAIHBWXGHSIK-UHFFFAOYSA-M
MW1770.95 g/mol
LogP10.58
Rot. Bonds26

About sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide

sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide (PubChem CID 159406440) has the molecular formula C77H83Cl3F9N17NaO14- and a molecular weight of 1770.95 g/mol. Its IUPAC name is sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide.

Molecular Properties

Compound Namesodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide
PubChem CID159406440
Molecular FormulaC77H83Cl3F9N17NaO14-
Molecular Weight1770.95 g/mol
Exact Mass1768.51
IUPAC Namesodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide
SMILESCCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.CCC[C-]=O.CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCl)n(CC)c1=O.O=C(Cl)OCCl.[Na+].[OH-]
InChIInChI=1S/C26H29F3N6O4.C23H22ClF3N6O4.C22H22F3N5O2.C4H7O.C2H2Cl2O2.Na.H2O/c1-4-8-20(36)39-16-35-21-23(33(6-3)25(38)34(11-5-2)24(21)37)31-22(35)18-13-30-32(15-18)14-17-9-7-10-19(12-17)26(27,28)29;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;1-3-8-30-20(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;1-2-3-4-5;3-1-6-2(4)5;;/h7,9-10,12-13,15H,4-6,8,11,14,16H2,1-3H3;5-7,9-10,12H,3-4,8,11,13H2,1-2H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2-3H2,1H3;1H2;;1H2/q;;;-1;;+1;/p-1
InChIKeyGZHAIHBWXGHSIK-UHFFFAOYSA-M
XLogP10.58
TPSA359.43 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds26
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001770.95
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

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': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide?
The IUPAC name of sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide (CID 159406440) is sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide.
What is the SMILES notation for sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide?
The canonical SMILES for sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide is CCCC(=O)OCn1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2c1c(=O)n(CCC)c(=O)n2CC.CCC[C-]=O.CCCn1c(=O)c2c(n(CC)c1=O)N=C(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)C2.CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCl)n(CC)c1=O.O=C(Cl)OCCl.[Na+].[OH-].
What is the InChIKey of sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide?
The InChIKey is GZHAIHBWXGHSIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29F3N6O4.C23H22ClF3N6O4.C22H22F3N5O2.C4H7O.C2H2Cl2O2.Na.H2O/c1-4-8-20(36)39-16-35-21-23(33(6-3)25(38)34(11-5-2)24(21)37)31-22(35)18-13-30-32(15-18)14-17-9-7-10-19(12-17)26(27,28)29;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;1-3-8-30-20(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;1-2-3-4-5;3-1-6-2(4)5;;/h7,9-10,12-13,15H,4-6,8,11,14,16H2,1-3H3;5-7,9-10,12H,3-4,8,11,13H2,1-2H3;5-7,9,11,13H,3-4,8,10,12H2,1-2H3;2-3H2,1H3;1H2;;1H2/q;;;-1;;+1;/p-1.
What are the key properties of sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide?
sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide has a molecular weight of 1770.95 g/mol, XLogP of 10.58, 26 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butan-1-one;chloromethyl carbonochloridate;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 butanoate;1-ethyl-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;hydroxide is sourced from PubChem (CID 159406440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).