1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C78H107ClF12N12O27S2 — CID 162113230

IUPAC1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESC.CC(C)=CCN.CC(C)=CCN(Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=S)[nH]c1=O)C(=O)C(F)(F)F.CC(C)=CCN(Cc1cn([C@@H]2O[C@H](CO)C3OC(C)(C)O[C@@H]32)c(=S)[nH]c1=O)C(=O)C(F)(F)F.CC(C)=CCNCc1cn([C@@H]2O[C@H](CO)C3OC(C)(C)O[C@@H]32)c(=O)[nH]c1=O.CC1(C)OC2[C@@H](CO)O[C@@H](n3cc(CCl)c(=O)[nH]c3=O)[C@H]2O1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26F3N3O6S.C18H27N3O6.C17H22F3N3O6S.C13H17ClN2O6.C5H11N.C4F6O3.CH4/c1-10(2)5-6-25(17(29)20(21,22)23)7-11-8-26(18(33)24-15(11)28)16-14-13(12(9-27)30-16)31-19(3,4)32-14;1-10(2)5-6-19-7-11-8-21(17(24)20-15(11)23)16-14-13(12(9-22)25-16)26-18(3,4)27-14;1-8(2)3-4-22(15(28)17(18,19)20)5-9-6-23(16(30)21-13(9)27)14-12(26)11(25)10(7-24)29-14;1-13(2)21-8-7(5-17)20-11(9(8)22-13)16-4-6(3-14)10(18)15-12(16)19;1-5(2)3-4-6;5-3(6,7)1(11)13-2(12)4(8,9)10;/h5,8,12-14,16,27H,6-7,9H2,1-4H3,(H,24,28,33);5,8,12-14,16,19,22H,6-7,9H2,1-4H3,(H,20,23,24);3,6,10-12,14,24-26H,4-5,7H2,1-2H3,(H,21,27,30);4,7-9,11,17H,3,5H2,1-2H3,(H,15,18,19);3H,4,6H2,1-2H3;;1H4/t2*12-,13?,14+,16-;10-,11?,12+,14-;7-,8?,9+,11-;;;/m1111.../s1
InChIKeyZGKUFAVKLVLBAE-UYJKZEPGSA-N
MW1972.33 g/mol
LogP4.96
Rot. Bonds22

About 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 162113230) has the molecular formula C78H107ClF12N12O27S2 and a molecular weight of 1972.33 g/mol. Its IUPAC name is 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID162113230
Molecular FormulaC78H107ClF12N12O27S2
Molecular Weight1972.33 g/mol
Exact Mass1970.63
IUPAC Name1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESC.CC(C)=CCN.CC(C)=CCN(Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=S)[nH]c1=O)C(=O)C(F)(F)F.CC(C)=CCN(Cc1cn([C@@H]2O[C@H](CO)C3OC(C)(C)O[C@@H]32)c(=S)[nH]c1=O)C(=O)C(F)(F)F.CC(C)=CCNCc1cn([C@@H]2O[C@H](CO)C3OC(C)(C)O[C@@H]32)c(=O)[nH]c1=O.CC1(C)OC2[C@@H](CO)O[C@@H](n3cc(CCl)c(=O)[nH]c3=O)[C@H]2O1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26F3N3O6S.C18H27N3O6.C17H22F3N3O6S.C13H17ClN2O6.C5H11N.C4F6O3.CH4/c1-10(2)5-6-25(17(29)20(21,22)23)7-11-8-26(18(33)24-15(11)28)16-14-13(12(9-27)30-16)31-19(3,4)32-14;1-10(2)5-6-19-7-11-8-21(17(24)20-15(11)23)16-14-13(12(9-22)25-16)26-18(3,4)27-14;1-8(2)3-4-22(15(28)17(18,19)20)5-9-6-23(16(30)21-13(9)27)14-12(26)11(25)10(7-24)29-14;1-13(2)21-8-7(5-17)20-11(9(8)22-13)16-4-6(3-14)10(18)15-12(16)19;1-5(2)3-4-6;5-3(6,7)1(11)13-2(12)4(8,9)10;/h5,8,12-14,16,27H,6-7,9H2,1-4H3,(H,24,28,33);5,8,12-14,16,19,22H,6-7,9H2,1-4H3,(H,20,23,24);3,6,10-12,14,24-26H,4-5,7H2,1-2H3,(H,21,27,30);4,7-9,11,17H,3,5H2,1-2H3,(H,15,18,19);3H,4,6H2,1-2H3;;1H4/t2*12-,13?,14+,16-;10-,11?,12+,14-;7-,8?,9+,11-;;;/m1111.../s1
InChIKeyZGKUFAVKLVLBAE-UYJKZEPGSA-N
XLogP4.96
TPSA521.02 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds22
Heavy Atoms132
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001972.33
LogP ≤ 54.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 162113230) is 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is C.CC(C)=CCN.CC(C)=CCN(Cc1cn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=S)[nH]c1=O)C(=O)C(F)(F)F.CC(C)=CCN(Cc1cn([C@@H]2O[C@H](CO)C3OC(C)(C)O[C@@H]32)c(=S)[nH]c1=O)C(=O)C(F)(F)F.CC(C)=CCNCc1cn([C@@H]2O[C@H](CO)C3OC(C)(C)O[C@@H]32)c(=O)[nH]c1=O.CC1(C)OC2[C@@H](CO)O[C@@H](n3cc(CCl)c(=O)[nH]c3=O)[C@H]2O1.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is ZGKUFAVKLVLBAE-UYJKZEPGSA-N. The full InChI is InChI=1S/C20H26F3N3O6S.C18H27N3O6.C17H22F3N3O6S.C13H17ClN2O6.C5H11N.C4F6O3.CH4/c1-10(2)5-6-25(17(29)20(21,22)23)7-11-8-26(18(33)24-15(11)28)16-14-13(12(9-27)30-16)31-19(3,4)32-14;1-10(2)5-6-19-7-11-8-21(17(24)20-15(11)23)16-14-13(12(9-22)25-16)26-18(3,4)27-14;1-8(2)3-4-22(15(28)17(18,19)20)5-9-6-23(16(30)21-13(9)27)14-12(26)11(25)10(7-24)29-14;1-13(2)21-8-7(5-17)20-11(9(8)22-13)16-4-6(3-14)10(18)15-12(16)19;1-5(2)3-4-6;5-3(6,7)1(11)13-2(12)4(8,9)10;/h5,8,12-14,16,27H,6-7,9H2,1-4H3,(H,24,28,33);5,8,12-14,16,19,22H,6-7,9H2,1-4H3,(H,20,23,24);3,6,10-12,14,24-26H,4-5,7H2,1-2H3,(H,21,27,30);4,7-9,11,17H,3,5H2,1-2H3,(H,15,18,19);3H,4,6H2,1-2H3;;1H4/t2*12-,13?,14+,16-;10-,11?,12+,14-;7-,8?,9+,11-;;;/m1111.../s1.
What are the key properties of 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 1972.33 g/mol, XLogP of 4.96, 22 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(chloromethyl)pyrimidine-2,4-dione;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione;N-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;N-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]-2,2,2-trifluoro-N-(3-methylbut-2-enyl)acetamide;methane;3-methylbut-2-en-1-amine;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 162113230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).