5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide

C61H80BrF3IN9O22Si2 — CID 159428526

IUPAC5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(CBr)c(=O)[nH]c2=O)C[C@H]1O[Si](C)(C)C(C)(C)C.O=C(NCC#Cc1ccc(COCc2cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)c([N+](=O)[O-])c1)C(F)(F)F.O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1COCc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C22H41BrN2O5Si2.C22H21F3N4O9.C17H18IN3O8/c1-21(2,3)31(7,8)28-14-17-16(30-32(9,10)22(4,5)6)11-18(29-17)25-13-15(12-23)19(26)24-20(25)27;23-22(24,25)20(33)26-5-1-2-12-3-4-13(15(6-12)29(35)36)10-37-11-14-8-28(21(34)27-19(14)32)18-7-16(31)17(9-30)38-18;18-11-2-1-9(12(3-11)21(26)27)7-28-8-10-5-20(17(25)19-16(10)24)15-4-13(23)14(6-22)29-15/h13,16-18H,11-12,14H2,1-10H3,(H,24,26,27);3-4,6,8,16-18,30-31H,5,7,9-11H2,(H,26,33)(H,27,32,34);1-3,5,13-15,22-23H,4,6-8H2,(H,19,24,25)/t2*16-,17-,18-;13-,14-,15-/m111/s1
InChIKeyLQRKWBBOQYQYRU-SPAYWJTISA-N
MW1611.33 g/mol
LogP5.37
Rot. Bonds22

About 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide

5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide (PubChem CID 159428526) has the molecular formula C61H80BrF3IN9O22Si2 and a molecular weight of 1611.33 g/mol. Its IUPAC name is 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide
PubChem CID159428526
Molecular FormulaC61H80BrF3IN9O22Si2
Molecular Weight1611.33 g/mol
Exact Mass1609.31
IUPAC Name5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(CBr)c(=O)[nH]c2=O)C[C@H]1O[Si](C)(C)C(C)(C)C.O=C(NCC#Cc1ccc(COCc2cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)c([N+](=O)[O-])c1)C(F)(F)F.O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1COCc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C22H41BrN2O5Si2.C22H21F3N4O9.C17H18IN3O8/c1-21(2,3)31(7,8)28-14-17-16(30-32(9,10)22(4,5)6)11-18(29-17)25-13-15(12-23)19(26)24-20(25)27;23-22(24,25)20(33)26-5-1-2-12-3-4-13(15(6-12)29(35)36)10-37-11-14-8-28(21(34)27-19(14)32)18-7-16(31)17(9-30)38-18;18-11-2-1-9(12(3-11)21(26)27)7-28-8-10-5-20(17(25)19-16(10)24)15-4-13(23)14(6-22)29-15/h13,16-18H,11-12,14H2,1-10H3,(H,24,26,27);3-4,6,8,16-18,30-31H,5,7,9-11H2,(H,26,33)(H,27,32,34);1-3,5,13-15,22-23H,4,6-8H2,(H,19,24,25)/t2*16-,17-,18-;13-,14-,15-/m111/s1
InChIKeyLQRKWBBOQYQYRU-SPAYWJTISA-N
XLogP5.37
TPSA425.49 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms99
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001611.33
LogP ≤ 55.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide?
The IUPAC name of 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide (CID 159428526) is 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(CBr)c(=O)[nH]c2=O)C[C@H]1O[Si](C)(C)C(C)(C)C.O=C(NCC#Cc1ccc(COCc2cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)c([N+](=O)[O-])c1)C(F)(F)F.O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1COCc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide?
The InChIKey is LQRKWBBOQYQYRU-SPAYWJTISA-N. The full InChI is InChI=1S/C22H41BrN2O5Si2.C22H21F3N4O9.C17H18IN3O8/c1-21(2,3)31(7,8)28-14-17-16(30-32(9,10)22(4,5)6)11-18(29-17)25-13-15(12-23)19(26)24-20(25)27;23-22(24,25)20(33)26-5-1-2-12-3-4-13(15(6-12)29(35)36)10-37-11-14-8-28(21(34)27-19(14)32)18-7-16(31)17(9-30)38-18;18-11-2-1-9(12(3-11)21(26)27)7-28-8-10-5-20(17(25)19-16(10)24)15-4-13(23)14(6-22)29-15/h13,16-18H,11-12,14H2,1-10H3,(H,24,26,27);3-4,6,8,16-18,30-31H,5,7,9-11H2,(H,26,33)(H,27,32,34);1-3,5,13-15,22-23H,4,6-8H2,(H,19,24,25)/t2*16-,17-,18-;13-,14-,15-/m111/s1.
What are the key properties of 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide?
5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide has a molecular weight of 1611.33 g/mol, XLogP of 5.37, 22 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 159428526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).