3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one

C37H44N4O7Si — CID 140856538

IUPAC3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]ncc43)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H44N4O7Si/c1-36(2,3)49(6,7)48-33-30(47-35(32(33)42)41-23-38-31-29(41)21-39-40-34(31)43)22-46-37(24-11-9-8-10-12-24,25-13-17-27(44-4)18-14-25)26-15-19-28(45-5)20-16-26/h8-21,23,30,32-33,35,42H,22H2,1-7H3,(H,40,43)/t30-,32-,33-,35-/m1/s1
InChIKeyGPWGCGIUGVAZPR-NHASGABXSA-N
MW684.87 g/mol
LogP5.79
Rot. Bonds11

About 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one

3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one (PubChem CID 140856538) has the molecular formula C37H44N4O7Si and a molecular weight of 684.87 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one
PubChem CID140856538
Molecular FormulaC37H44N4O7Si
Molecular Weight684.87 g/mol
Exact Mass684.30
IUPAC Name3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]ncc43)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H44N4O7Si/c1-36(2,3)49(6,7)48-33-30(47-35(32(33)42)41-23-38-31-29(41)21-39-40-34(31)43)22-46-37(24-11-9-8-10-12-24,25-13-17-27(44-4)18-14-25)26-15-19-28(45-5)20-16-26/h8-21,23,30,32-33,35,42H,22H2,1-7H3,(H,40,43)/t30-,32-,33-,35-/m1/s1
InChIKeyGPWGCGIUGVAZPR-NHASGABXSA-N
XLogP5.79
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

7-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3H-imidazo[4,5-d]triazin-4-one
CID 135466907
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 10930846
N-[1-[(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]imidazo[4,5-c]pyridin-4-yl]benzamide
CID 162345886
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 25228521
bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;N-[9-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 158085659
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136918250
(3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolane-2,4-diol
CID 69329004
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6,7-dimethoxyquinazoline-2,4-dione
CID 154320360

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one?
The IUPAC name of 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one (CID 140856538) is 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one?
The canonical SMILES for 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]ncc43)[C@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one?
The InChIKey is GPWGCGIUGVAZPR-NHASGABXSA-N. The full InChI is InChI=1S/C37H44N4O7Si/c1-36(2,3)49(6,7)48-33-30(47-35(32(33)42)41-23-38-31-29(41)21-39-40-34(31)43)22-46-37(24-11-9-8-10-12-24,25-13-17-27(44-4)18-14-25)26-15-19-28(45-5)20-16-26/h8-21,23,30,32-33,35,42H,22H2,1-7H3,(H,40,43)/t30-,32-,33-,35-/m1/s1.
What are the key properties of 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one?
3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one has a molecular weight of 684.87 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 140856538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).