N-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide

C22H37N5O6Si — CID 172744150

IUPACN-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide
SMILESCO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=N[C@]2(C)C(=O)N=C(NC(=O)C(C)C)N=C12
InChIInChI=1S/C22H37N5O6Si/c1-12(2)16(29)24-20-25-18-22(6,19(30)26-20)23-11-27(18)17-15(31-7)14(13(10-28)32-17)33-34(8,9)21(3,4)5/h11-15,17,28H,10H2,1-9H3,(H,24,26,29,30)/t13-,14-,15-,17-,22+/m1/s1
InChIKeyJMNAEQZSTLXPMP-BOUXENRWSA-N
MW495.65 g/mol
LogP1.28
Rot. Bonds6

About N-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide

N-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide (PubChem CID 172744150) has the molecular formula C22H37N5O6Si and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide
PubChem CID172744150
Molecular FormulaC22H37N5O6Si
Molecular Weight495.65 g/mol
Exact Mass495.25
IUPAC NameN-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide
SMILESCO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=N[C@]2(C)C(=O)N=C(NC(=O)C(C)C)N=C12
InChIInChI=1S/C22H37N5O6Si/c1-12(2)16(29)24-20-25-18-22(6,19(30)26-20)23-11-27(18)17-15(31-7)14(13(10-28)32-17)33-34(8,9)21(3,4)5/h11-15,17,28H,10H2,1-9H3,(H,24,26,29,30)/t13-,14-,15-,17-,22+/m1/s1
InChIKeyJMNAEQZSTLXPMP-BOUXENRWSA-N
XLogP1.28
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide (CID 172744150) is N-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide is CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=N[C@]2(C)C(=O)N=C(NC(=O)C(C)C)N=C12.
What is the InChIKey of N-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide?
The InChIKey is JMNAEQZSTLXPMP-BOUXENRWSA-N. The full InChI is InChI=1S/C22H37N5O6Si/c1-12(2)16(29)24-20-25-18-22(6,19(30)26-20)23-11-27(18)17-15(31-7)14(13(10-28)32-17)33-34(8,9)21(3,4)5/h11-15,17,28H,10H2,1-9H3,(H,24,26,29,30)/t13-,14-,15-,17-,22+/m1/s1.
What are the key properties of N-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide?
N-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide has a molecular weight of 495.65 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methyl-6-oxopurin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 172744150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).