3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile

C30H40N7O7PSi — CID 165036939

IUPAC3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)n4ccn(CCc5ccc([N+](=O)[O-])cc5)c4nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OPOCCC#N
InChIInChI=1S/C30H40N7O7PSi/c1-7-22-24(43-45-41-18-8-14-31)25(44-46(5,6)30(2,3)4)28(42-22)36-19-32-23-26(36)33-29-34(16-17-35(29)27(23)38)15-13-20-9-11-21(12-10-20)37(39)40/h9-12,16-17,19,22,24-25,28,45H,7-8,13,15,18H2,1-6H3/t22-,24-,25-,28-/m1/s1
InChIKeyAEQDMWXOFSZLLY-ZYWWQZICSA-N
MW669.75 g/mol
LogP5.52
Rot. Bonds13

About 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile

3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile (PubChem CID 165036939) has the molecular formula C30H40N7O7PSi and a molecular weight of 669.75 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile.

Molecular Properties

Compound Name3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile
PubChem CID165036939
Molecular FormulaC30H40N7O7PSi
Molecular Weight669.75 g/mol
Exact Mass669.25
IUPAC Name3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)n4ccn(CCc5ccc([N+](=O)[O-])cc5)c4nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OPOCCC#N
InChIInChI=1S/C30H40N7O7PSi/c1-7-22-24(43-45-41-18-8-14-31)25(44-46(5,6)30(2,3)4)28(42-22)36-19-32-23-26(36)33-29-34(16-17-35(29)27(23)38)15-13-20-9-11-21(12-10-20)37(39)40/h9-12,16-17,19,22,24-25,28,45H,7-8,13,15,18H2,1-6H3/t22-,24-,25-,28-/m1/s1
InChIKeyAEQDMWXOFSZLLY-ZYWWQZICSA-N
XLogP5.52
TPSA160.97 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(1S,2R)-3-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-(2-isocyanoethoxy)phosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-nitrophenyl)ethyl]imidazo[1,2-a]purin-9-one
CID 153461756
3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 90471065
N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 165094102
2-amino-9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1-(3-nitrophenyl)purin-6-one
CID 11204947
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
CID 11114928
[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
CID 159247213
3-[[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 167553037
2-cyanoethyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethyl]purin-2-yl]carbamate
CID 102337556
9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 160540373
3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile
CID 136868515
N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-phenylethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174151392
2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135491703

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile?
The IUPAC name of 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile (CID 165036939) is 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile.
What is the SMILES notation for 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile?
The canonical SMILES for 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile is CC[C@H]1O[C@@H](n2cnc3c(=O)n4ccn(CCc5ccc([N+](=O)[O-])cc5)c4nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OPOCCC#N.
What is the InChIKey of 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile?
The InChIKey is AEQDMWXOFSZLLY-ZYWWQZICSA-N. The full InChI is InChI=1S/C30H40N7O7PSi/c1-7-22-24(43-45-41-18-8-14-31)25(44-46(5,6)30(2,3)4)28(42-22)36-19-32-23-26(36)33-29-34(16-17-35(29)27(23)38)15-13-20-9-11-21(12-10-20)37(39)40/h9-12,16-17,19,22,24-25,28,45H,7-8,13,15,18H2,1-6H3/t22-,24-,25-,28-/m1/s1.
What are the key properties of 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile?
3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile has a molecular weight of 669.75 g/mol, XLogP of 5.52, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-[5-[2-(4-nitrophenyl)ethyl]-9-oxoimidazo[1,2-a]purin-3-yl]oxolan-3-yl]oxyphosphanyloxypropanenitrile is sourced from PubChem (CID 165036939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).