9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine

C21H41N5O3SSi3 — CID 552499

IUPAC9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine
SMILESCCSCC1OC(n2cnc3c(N[Si](C)(C)C)ncnc32)C(O[Si](C)(C)C)C1O[Si](C)(C)C
InChIInChI=1S/C21H41N5O3SSi3/c1-11-30-12-15-17(28-32(5,6)7)18(29-33(8,9)10)21(27-15)26-14-24-16-19(25-31(2,3)4)22-13-23-20(16)26/h13-15,17-18,21H,11-12H2,1-10H3,(H,22,23,25)
InChIKeyFXZIMTBHDHLQLB-UHFFFAOYSA-N
MW527.92 g/mol
LogP5.16
Rot. Bonds10

About 9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine

9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine (PubChem CID 552499) has the molecular formula C21H41N5O3SSi3 and a molecular weight of 527.92 g/mol. Its IUPAC name is 9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine.

Molecular Properties

Compound Name9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine
PubChem CID552499
Molecular FormulaC21H41N5O3SSi3
Molecular Weight527.92 g/mol
Exact Mass527.22
IUPAC Name9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine
SMILESCCSCC1OC(n2cnc3c(N[Si](C)(C)C)ncnc32)C(O[Si](C)(C)C)C1O[Si](C)(C)C
InChIInChI=1S/C21H41N5O3SSi3/c1-11-30-12-15-17(28-32(5,6)7)18(29-33(8,9)10)21(27-15)26-14-24-16-19(25-31(2,3)4)22-13-23-20(16)26/h13-15,17-18,21H,11-12H2,1-10H3,(H,22,23,25)
InChIKeyFXZIMTBHDHLQLB-UHFFFAOYSA-N
XLogP5.16
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.92
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[(3R,4S,5S)-4-bis(trimethylsilyloxy)phosphoryl-3-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilylpurin-6-amine
CID 91750512
N-trimethylsilyl-9-[(4R,5S)-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]purin-6-amine
CID 6431571
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
9-[(2S,3S,4S,5S)-3,4-bis(trimethylsilyloxy)-5-(trimethylsilyloxymethyl)oxolan-2-yl]-N-trimethylsilyl-6-trimethylsilyloxypurin-2-amine
CID 91746614
9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-N-cyclopentylpurin-6-amine
CID 135015562
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]formamide
CID 169447560
9-[(2R,3R,4R,5R)-5-(aminomethyl)-3,4-bis(triethylsilyloxy)oxolan-2-yl]purin-6-amine
CID 11454734
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
N-benzyl-9-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 135015311
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(ethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10950044
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036

Frequently Asked Questions

What is the IUPAC name of 9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine?
The IUPAC name of 9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine (CID 552499) is 9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine.
What is the SMILES notation for 9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine?
The canonical SMILES for 9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine is CCSCC1OC(n2cnc3c(N[Si](C)(C)C)ncnc32)C(O[Si](C)(C)C)C1O[Si](C)(C)C.
What is the InChIKey of 9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine?
The InChIKey is FXZIMTBHDHLQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O3SSi3/c1-11-30-12-15-17(28-32(5,6)7)18(29-33(8,9)10)21(27-15)26-14-24-16-19(25-31(2,3)4)22-13-23-20(16)26/h13-15,17-18,21H,11-12H2,1-10H3,(H,22,23,25).
What are the key properties of 9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine?
9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine has a molecular weight of 527.92 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(ethylsulfanylmethyl)-3,4-bis(trimethylsilyloxy)oxolan-2-yl]-N-trimethylsilylpurin-6-amine is sourced from PubChem (CID 552499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).