1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide

C86H126F6I2N14O36 — CID 157149773

IUPAC1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide
SMILESCC(C)(C)OC(=O)CN.CC(C)(C)OC(=O)CNCc1cn([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(CN4CCCC4)c(=O)[nH]c3=O)[C@H]2O1.CC1(C)OC2[C@@H](CO)O[C@@H](n3cc(C[N+]4(C)CCCC4)c(=O)[nH]c3=O)[C@H]2O1.CC1(C)OC2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2O1.CI.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=c1ccn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]1.[I-]
InChIInChI=1S/C19H29N3O8.C18H27N3O6.C17H25N3O6.C12H16N2O6.C9H12N2O6.C6H13NO2.C4F6O2.CH3I.HI/c1-18(2,3)28-12(24)7-20-6-10-8-22(17(26)21-15(10)25)16-14-13(11(9-23)27-16)29-19(4,5)30-14;1-18(2)26-13-12(10-22)25-16(14(13)27-18)20-8-11(15(23)19-17(20)24)9-21(3)6-4-5-7-21;1-17(2)25-12-11(9-21)24-15(13(12)26-17)20-8-10(14(22)18-16(20)23)7-19-5-3-4-6-19;1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17;12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;1-6(2,3)9-5(8)4-7;5-3(6,7)1(11)2(12)4(8,9)10;1-2;/h8,11,13-14,16,20,23H,6-7,9H2,1-5H3,(H,21,25,26);8,12-14,16,22H,4-7,9-10H2,1-3H3;8,11-13,15,21H,3-7,9H2,1-2H3,(H,18,22,23);3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17);1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);4,7H2,1-3H3;;1H3;1H/t11-,13?,14+,16-;12-,13?,14+,16-;11-,12?,13+,15-;6-,8?,9+,10-;4-,6?,7+,8-;;;;/m11111..../s1
InChIKeyWLBARDFOFHGBKC-PSTBTARUSA-N
MW2299.81 g/mol
LogP-5.71
Rot. Bonds20

About 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide

1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide (PubChem CID 157149773) has the molecular formula C86H126F6I2N14O36 and a molecular weight of 2299.81 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-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide.

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-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide
PubChem CID157149773
Molecular FormulaC86H126F6I2N14O36
Molecular Weight2299.81 g/mol
Exact Mass2298.65
IUPAC Name1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide
SMILESCC(C)(C)OC(=O)CN.CC(C)(C)OC(=O)CNCc1cn([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(CN4CCCC4)c(=O)[nH]c3=O)[C@H]2O1.CC1(C)OC2[C@@H](CO)O[C@@H](n3cc(C[N+]4(C)CCCC4)c(=O)[nH]c3=O)[C@H]2O1.CC1(C)OC2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2O1.CI.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=c1ccn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]1.[I-]
InChIInChI=1S/C19H29N3O8.C18H27N3O6.C17H25N3O6.C12H16N2O6.C9H12N2O6.C6H13NO2.C4F6O2.CH3I.HI/c1-18(2,3)28-12(24)7-20-6-10-8-22(17(26)21-15(10)25)16-14-13(11(9-23)27-16)29-19(4,5)30-14;1-18(2)26-13-12(10-22)25-16(14(13)27-18)20-8-11(15(23)19-17(20)24)9-21(3)6-4-5-7-21;1-17(2)25-12-11(9-21)24-15(13(12)26-17)20-8-10(14(22)18-16(20)23)7-19-5-3-4-6-19;1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17;12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;1-6(2,3)9-5(8)4-7;5-3(6,7)1(11)2(12)4(8,9)10;1-2;/h8,11,13-14,16,20,23H,6-7,9H2,1-5H3,(H,21,25,26);8,12-14,16,22H,4-7,9-10H2,1-3H3;8,11-13,15,21H,3-7,9H2,1-2H3,(H,18,22,23);3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17);1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);4,7H2,1-3H3;;1H3;1H/t11-,13?,14+,16-;12-,13?,14+,16-;11-,12?,13+,15-;6-,8?,9+,10-;4-,6?,7+,8-;;;;/m11111..../s1
InChIKeyWLBARDFOFHGBKC-PSTBTARUSA-N
XLogP-5.71
TPSA663.93 Ų
H-Bond Donors14
H-Bond Acceptors44
Rotatable Bonds20
Heavy Atoms144
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002299.81
LogP ≤ 5-5.71
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide with MolForge

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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-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide?
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-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide (CID 157149773) is 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide.
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-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide?
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-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide is CC(C)(C)OC(=O)CN.CC(C)(C)OC(=O)CNCc1cn([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(CN4CCCC4)c(=O)[nH]c3=O)[C@H]2O1.CC1(C)OC2[C@@H](CO)O[C@@H](n3cc(C[N+]4(C)CCCC4)c(=O)[nH]c3=O)[C@H]2O1.CC1(C)OC2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2O1.CI.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=c1ccn([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]1.[I-].
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-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide?
The InChIKey is WLBARDFOFHGBKC-PSTBTARUSA-N. The full InChI is InChI=1S/C19H29N3O8.C18H27N3O6.C17H25N3O6.C12H16N2O6.C9H12N2O6.C6H13NO2.C4F6O2.CH3I.HI/c1-18(2,3)28-12(24)7-20-6-10-8-22(17(26)21-15(10)25)16-14-13(11(9-23)27-16)29-19(4,5)30-14;1-18(2)26-13-12(10-22)25-16(14(13)27-18)20-8-11(15(23)19-17(20)24)9-21(3)6-4-5-7-21;1-17(2)25-12-11(9-21)24-15(13(12)26-17)20-8-10(14(22)18-16(20)23)7-19-5-3-4-6-19;1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17;12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;1-6(2,3)9-5(8)4-7;5-3(6,7)1(11)2(12)4(8,9)10;1-2;/h8,11,13-14,16,20,23H,6-7,9H2,1-5H3,(H,21,25,26);8,12-14,16,22H,4-7,9-10H2,1-3H3;8,11-13,15,21H,3-7,9H2,1-2H3,(H,18,22,23);3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17);1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);4,7H2,1-3H3;;1H3;1H/t11-,13?,14+,16-;12-,13?,14+,16-;11-,12?,13+,15-;6-,8?,9+,10-;4-,6?,7+,8-;;;;/m11111..../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-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide?
1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide has a molecular weight of 2299.81 g/mol, XLogP of -5.71, 20 rotatable bonds, 14 hydrogen bond donors, and 44 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-[(1-methylpyrrolidin-1-ium-1-yl)methyl]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]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-(pyrrolidin-1-ylmethyl)pyrimidine-2,4-dione;tert-butyl 2-[[1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetate;tert-butyl 2-aminoacetate;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1,1,1,4,4,4-hexafluorobutane-2,3-dione;iodomethane;iodide is sourced from PubChem (CID 157149773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).