3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide

C24H43N5O5Si2 — CID 169493732

IUPAC3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide
SMILESCCNC(=O)C1OC(n2cnc3c(=O)[nH]cnc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H43N5O5Si2/c1-12-25-21(31)17-16(33-35(8,9)23(2,3)4)18(34-36(10,11)24(5,6)7)22(32-17)29-14-28-15-19(29)26-13-27-20(15)30/h13-14,16-18,22H,12H2,1-11H3,(H,25,31)(H,26,27,30)
InChIKeyCNFDRKGKGOFYSV-UHFFFAOYSA-N
MW537.81 g/mol
LogP3.93
Rot. Bonds7

About 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide

3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide (PubChem CID 169493732) has the molecular formula C24H43N5O5Si2 and a molecular weight of 537.81 g/mol. Its IUPAC name is 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide.

Molecular Properties

Compound Name3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide
PubChem CID169493732
Molecular FormulaC24H43N5O5Si2
Molecular Weight537.81 g/mol
Exact Mass537.28
IUPAC Name3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide
SMILESCCNC(=O)C1OC(n2cnc3c(=O)[nH]cnc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H43N5O5Si2/c1-12-25-21(31)17-16(33-35(8,9)23(2,3)4)18(34-36(10,11)24(5,6)7)22(32-17)29-14-28-15-19(29)26-13-27-20(15)30/h13-14,16-18,22H,12H2,1-11H3,(H,25,31)(H,26,27,30)
InChIKeyCNFDRKGKGOFYSV-UHFFFAOYSA-N
XLogP3.93
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.81
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-methyl-6-(6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136842924
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
(2S,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)-N-[6-oxo-6-(1,4,7,10-tetrazacyclododec-1-yl)hexyl]oxolane-2-carboxamide
CID 144965506
9-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-1H-purin-6-one
CID 137217905
[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 157372712
9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 135966732
tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate
CID 174070242
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 163261814
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

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide?
The IUPAC name of 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide (CID 169493732) is 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide.
What is the SMILES notation for 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide?
The canonical SMILES for 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide is CCNC(=O)C1OC(n2cnc3c(=O)[nH]cnc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide?
The InChIKey is CNFDRKGKGOFYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O5Si2/c1-12-25-21(31)17-16(33-35(8,9)23(2,3)4)18(34-36(10,11)24(5,6)7)22(32-17)29-14-28-15-19(29)26-13-27-20(15)30/h13-14,16-18,22H,12H2,1-11H3,(H,25,31)(H,26,27,30).
What are the key properties of 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide?
3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide has a molecular weight of 537.81 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-N-ethyl-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxamide is sourced from PubChem (CID 169493732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).