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

About 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

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 (PubChem CID 174151392) has the molecular formula C29H43N5O4Si and a molecular weight of 553.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	174151392
Molecular Formula	C29H43N5O4Si
Molecular Weight	553.78 g/mol
Exact Mass	553.31
IUPAC Name	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
SMILES	CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCc1ccccc1
InChI	InChI=1S/C29H43N5O4Si/c1-9-21-20(16-15-19-13-11-10-12-14-19)23(38-39(7,8)29(4,5)6)27(37-21)34-17-30-22-24(34)31-28(33-26(22)36)32-25(35)18(2)3/h10-14,17-18,20-21,23,27H,9,15-16H2,1-8H3,(H2,31,32,33,35,36)/t20?,21-,23+,27-/m1/s1
InChIKey	IMRWTSVJEJEFCS-RKCQOQDISA-N
XLogP	5.66
TPSA	111.13 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.78
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](O[Si](C)(C)C(C)(C)C)C1CCc1ccccc1.

What is the InChIKey of 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?

The InChIKey is IMRWTSVJEJEFCS-RKCQOQDISA-N. The full InChI is InChI=1S/C29H43N5O4Si/c1-9-21-20(16-15-19-13-11-10-12-14-19)23(38-39(7,8)29(4,5)6)27(37-21)34-17-30-22-24(34)31-28(33-26(22)36)32-25(35)18(2)3/h10-14,17-18,20-21,23,27H,9,15-16H2,1-8H3,(H2,31,32,33,35,36)/t20?,21-,23+,27-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 553.78 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 174151392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).