[(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate

C33H47N5O7Si — CID 158895536

IUPAC[(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC[C@@]1(C2(O[Si](C)(C)C(C)(C)C)CC2)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C33H47N5O7Si/c1-10-33(32(16-17-32)45-46(8,9)31(5,6)7)25(42-18-22-14-12-11-13-15-22)24(43-21(4)39)29(44-33)38-19-34-23-26(38)35-30(37-28(23)41)36-27(40)20(2)3/h11-15,19-20,24-25,29H,10,16-18H2,1-9H3,(H2,35,36,37,40,41)/t24?,25-,29-,33-/m1/s1
InChIKeyNWABLXRSDJXTNQ-CBXRLHMNSA-N
MW653.85 g/mol
LogP5.46
Rot. Bonds11

About [(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate

[(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate (PubChem CID 158895536) has the molecular formula C33H47N5O7Si and a molecular weight of 653.85 g/mol. Its IUPAC name is [(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate
PubChem CID158895536
Molecular FormulaC33H47N5O7Si
Molecular Weight653.85 g/mol
Exact Mass653.32
IUPAC Name[(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCC[C@@]1(C2(O[Si](C)(C)C(C)(C)C)CC2)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(OC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C33H47N5O7Si/c1-10-33(32(16-17-32)45-46(8,9)31(5,6)7)25(42-18-22-14-12-11-13-15-22)24(43-21(4)39)29(44-33)38-19-34-23-26(38)35-30(37-28(23)41)36-27(40)20(2)3/h11-15,19-20,24-25,29H,10,16-18H2,1-9H3,(H2,35,36,37,40,41)/t24?,25-,29-,33-/m1/s1
InChIKeyNWABLXRSDJXTNQ-CBXRLHMNSA-N
XLogP5.46
TPSA146.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate with MolForge

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Related Compounds

[5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 139320553
N-[9-[(1R,3R,7R)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 160953331
9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 137274423
[(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 136987342
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
[(2S,3S,4R)-2-acetyloxy-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxetan-3-yl] acetate
CID 137149025
2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid
CID 166036312
[(2R,3R,4R,5R)-4-acetyloxy-2-[2-(methylamino)-2-oxoethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 172715785
N-[9-[(1R,3R,4R,5S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136748419
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 155643406
N-[9-[(2R,3R,4R,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136884066
N-[9-[3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3-dihydrofuran-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174012162

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate (CID 158895536) is [(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate is CC[C@@]1(C2(O[Si](C)(C)C(C)(C)C)CC2)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)C(OC(C)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate?
The InChIKey is NWABLXRSDJXTNQ-CBXRLHMNSA-N. The full InChI is InChI=1S/C33H47N5O7Si/c1-10-33(32(16-17-32)45-46(8,9)31(5,6)7)25(42-18-22-14-12-11-13-15-22)24(43-21(4)39)29(44-33)38-19-34-23-26(38)35-30(37-28(23)41)36-27(40)20(2)3/h11-15,19-20,24-25,29H,10,16-18H2,1-9H3,(H2,35,36,37,40,41)/t24?,25-,29-,33-/m1/s1.
What are the key properties of [(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate?
[(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate has a molecular weight of 653.85 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 158895536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).