N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide

C27H49FN6O4Si2 — CID 140833372

IUPACN-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
SMILESCNc1nc(NC(=O)C(C)C)nc2c1ncn2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1F
InChIInChI=1S/C27H49FN6O4Si2/c1-16(2)23(35)33-25-31-21(29-9)19-22(32-25)34(15-30-19)24-18(28)20(38-40(12,13)27(6,7)8)17(37-24)14-36-39(10,11)26(3,4)5/h15-18,20,24H,14H2,1-13H3,(H2,29,31,32,33,35)/t17-,18-,20-,24-/m1/s1
InChIKeyLSJBEBSWCIYNQQ-YLHGCELOSA-N
MW596.90 g/mol
LogP6.11
Rot. Bonds9

About N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide (PubChem CID 140833372) has the molecular formula C27H49FN6O4Si2 and a molecular weight of 596.90 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
PubChem CID140833372
Molecular FormulaC27H49FN6O4Si2
Molecular Weight596.90 g/mol
Exact Mass596.33
IUPAC NameN-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
SMILESCNc1nc(NC(=O)C(C)C)nc2c1ncn2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1F
InChIInChI=1S/C27H49FN6O4Si2/c1-16(2)23(35)33-25-31-21(29-9)19-22(32-25)34(15-30-19)24-18(28)20(38-40(12,13)27(6,7)8)17(37-24)14-36-39(10,11)26(3,4)5/h15-18,20,24H,14H2,1-13H3,(H2,29,31,32,33,35)/t17-,18-,20-,24-/m1/s1
InChIKeyLSJBEBSWCIYNQQ-YLHGCELOSA-N
XLogP6.11
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.90
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide
CID 140833356
N-[9-[(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 140833331
N-[9-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174045120
N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165901
N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 134165836
N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 134165906
9-[(2R,3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-2-fluoro-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 169068367
[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166531280
9-[(2S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-[tert-butyl(dimethyl)silyl]purin-6-amine
CID 6429455
CID 163715156
CID 163715156
(2R,3R,4S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14806024
[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl N-[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorooxolan-3-yl]sulfamate
CID 159863418

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide (CID 140833372) is N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide is CNc1nc(NC(=O)C(C)C)nc2c1ncn2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1F.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide?
The InChIKey is LSJBEBSWCIYNQQ-YLHGCELOSA-N. The full InChI is InChI=1S/C27H49FN6O4Si2/c1-16(2)23(35)33-25-31-21(29-9)19-22(32-25)34(15-30-19)24-18(28)20(38-40(12,13)27(6,7)8)17(37-24)14-36-39(10,11)26(3,4)5/h15-18,20,24H,14H2,1-13H3,(H2,29,31,32,33,35)/t17-,18-,20-,24-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide has a molecular weight of 596.90 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 140833372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).