(2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate

C36H62F3N7O13P2SSi — CID 161094765

IUPAC(2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC=Nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.CP(C)(=O)COC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O.CP(C)(=O)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H31N3O4Si.C14H23N4O5P.C4H8F3O4PS/c1-18(2,3)26(4,5)25-13-7-6-8-19-17-16(13)20-11-21(17)15-9-12(23)14(10-22)24-15;1-24(2,21)8-22-5-11-9(19)3-12(23-11)18-7-17-13-10(20)4-15-6-16-14(13)18;1-12(2,8)3-11-13(9,10)4(5,6)7/h8,11-15,22-23H,6-7,9-10H2,1-5H3;6-7,9-12,19-20H,3-5,8H2,1-2H3,(H,15,16);3H2,1-2H3/t12-,13+,14+,15+;9-,10+,11+,12+;/m00./s1
InChIKeyUHQKFJISURWQJT-RSRCXGNXSA-N
MW980.02 g/mol
LogP5.13
Rot. Bonds12

About (2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate

(2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate (PubChem CID 161094765) has the molecular formula C36H62F3N7O13P2SSi and a molecular weight of 980.02 g/mol. Its IUPAC name is (2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate
PubChem CID161094765
Molecular FormulaC36H62F3N7O13P2SSi
Molecular Weight980.02 g/mol
Exact Mass979.33
IUPAC Name(2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC=Nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.CP(C)(=O)COC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O.CP(C)(=O)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H31N3O4Si.C14H23N4O5P.C4H8F3O4PS/c1-18(2,3)26(4,5)25-13-7-6-8-19-17-16(13)20-11-21(17)15-9-12(23)14(10-22)24-15;1-24(2,21)8-22-5-11-9(19)3-12(23-11)18-7-17-13-10(20)4-15-6-16-14(13)18;1-12(2,8)3-11-13(9,10)4(5,6)7/h8,11-15,22-23H,6-7,9-10H2,1-5H3;6-7,9-12,19-20H,3-5,8H2,1-2H3,(H,15,16);3H2,1-2H3/t12-,13+,14+,15+;9-,10+,11+,12+;/m00./s1
InChIKeyUHQKFJISURWQJT-RSRCXGNXSA-N
XLogP5.13
TPSA267.74 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.02
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate with MolForge

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Related Compounds

2-amino-3-phenylpropanoic acid;(8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol
CID 129165199
[(2R)-3-acetyloxy-5-[5-amino-4-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]oxolan-2-yl]methyl acetate;[(2R)-3-acetyloxy-5-[5-amino-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]imidazol-1-yl]oxolan-2-yl]methyl acetate;[(2R)-3-acetyloxy-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]oxolan-2-yl]methyl acetate;[(2R)-3-acetyloxy-5-(methoxymethylideneamino)oxolan-2-yl]methyl acetate;(2S,3R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxybutanedinitrile;(8R)-3-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;methane;trimethoxymethane
CID 162150742
3-[(2R,5S)-4-hydroxy-5-(propylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-6H-imidazo[4,5-b]azepin-8-ol
CID 118314577
(1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 503420
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 102395868
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135692532
2-(hydroxymethyl)-5-(5-methyl-4-prop-1-en-2-ylimidazol-1-yl)oxolan-3-ol
CID 167126129
[(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 102416408
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)-1,3,5-triazin-2-one
CID 123274852
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,3-dihydro-1H-purin-6-one
CID 102378497

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate?
The IUPAC name of (2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate (CID 161094765) is (2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate.
What is the SMILES notation for (2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate?
The canonical SMILES for (2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)O[C@@H]1CCC=Nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.CP(C)(=O)COC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O.CP(C)(=O)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate?
The InChIKey is UHQKFJISURWQJT-RSRCXGNXSA-N. The full InChI is InChI=1S/C18H31N3O4Si.C14H23N4O5P.C4H8F3O4PS/c1-18(2,3)26(4,5)25-13-7-6-8-19-17-16(13)20-11-21(17)15-9-12(23)14(10-22)24-15;1-24(2,21)8-22-5-11-9(19)3-12(23-11)18-7-17-13-10(20)4-15-6-16-14(13)18;1-12(2,8)3-11-13(9,10)4(5,6)7/h8,11-15,22-23H,6-7,9-10H2,1-5H3;6-7,9-12,19-20H,3-5,8H2,1-2H3,(H,15,16);3H2,1-2H3/t12-,13+,14+,15+;9-,10+,11+,12+;/m00./s1.
What are the key properties of (2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate?
(2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate has a molecular weight of 980.02 g/mol, XLogP of 5.13, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[(8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydro-6H-imidazo[4,5-b]azepin-3-yl]-2-(hydroxymethyl)oxolan-3-ol;(8R)-3-[(2R,4S,5R)-5-(dimethylphosphorylmethoxymethyl)-4-hydroxyoxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol;dimethylphosphorylmethyl trifluoromethanesulfonate is sourced from PubChem (CID 161094765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).