N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid

C27H42N6O7SSi — CID 174057517

IUPACN-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CN)C[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H34N6O4Si.C7H8O3S/c1-11(2)16(27)24-19-23-15-14(17(28)25-19)22-10-26(15)18-13(8-12(9-21)29-18)30-31(6,7)20(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10/h10-13,18H,8-9,21H2,1-7H3,(H2,23,24,25,27,28);2-5H,1H3,(H,8,9,10)/t12-,13+,18+;/m0./s1
InChIKeyVLCVTXBGCFAFNX-HTZFSKRBSA-N
MW622.82 g/mol
LogP3.59
Rot. Bonds7

About N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid

N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid (PubChem CID 174057517) has the molecular formula C27H42N6O7SSi and a molecular weight of 622.82 g/mol. Its IUPAC name is N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid
PubChem CID174057517
Molecular FormulaC27H42N6O7SSi
Molecular Weight622.82 g/mol
Exact Mass622.26
IUPAC NameN-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CN)C[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H34N6O4Si.C7H8O3S/c1-11(2)16(27)24-19-23-15-14(17(28)25-19)22-10-26(15)18-13(8-12(9-21)29-18)30-31(6,7)20(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10/h10-13,18H,8-9,21H2,1-7H3,(H2,23,24,25,27,28);2-5H,1H3,(H,8,9,10)/t12-,13+,18+;/m0./s1
InChIKeyVLCVTXBGCFAFNX-HTZFSKRBSA-N
XLogP3.59
TPSA191.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.82
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid?
The IUPAC name of N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid (CID 174057517) is N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid?
The canonical SMILES for N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CN)C[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid?
The InChIKey is VLCVTXBGCFAFNX-HTZFSKRBSA-N. The full InChI is InChI=1S/C20H34N6O4Si.C7H8O3S/c1-11(2)16(27)24-19-23-15-14(17(28)25-19)22-10-26(15)18-13(8-12(9-21)29-18)30-31(6,7)20(3,4)5;1-6-2-4-7(5-3-6)11(8,9)10/h10-13,18H,8-9,21H2,1-7H3,(H2,23,24,25,27,28);2-5H,1H3,(H,8,9,10)/t12-,13+,18+;/m0./s1.
What are the key properties of N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid?
N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid has a molecular weight of 622.82 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,5S)-5-(aminomethyl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174057517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).