[(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate

C17H25N5O3S2 — CID 159170928

IUPAC[(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate
SMILESCCC(C)SSc1nc(N)nc2c1ncn2C1C[C@H](OC(C)=O)[C@@H](CC)O1
InChIInChI=1S/C17H25N5O3S2/c1-5-9(3)26-27-16-14-15(20-17(18)21-16)22(8-19-14)13-7-12(24-10(4)23)11(6-2)25-13/h8-9,11-13H,5-7H2,1-4H3,(H2,18,20,21)/t9?,11-,12+,13?/m1/s1
InChIKeyRDFLKHRHFJNBNZ-JPLDKTBPSA-N
MW411.55 g/mol
LogP3.58
Rot. Bonds7

About [(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate

[(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate (PubChem CID 159170928) has the molecular formula C17H25N5O3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is [(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate
PubChem CID159170928
Molecular FormulaC17H25N5O3S2
Molecular Weight411.55 g/mol
Exact Mass411.14
IUPAC Name[(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate
SMILESCCC(C)SSc1nc(N)nc2c1ncn2C1C[C@H](OC(C)=O)[C@@H](CC)O1
InChIInChI=1S/C17H25N5O3S2/c1-5-9(3)26-27-16-14-15(20-17(18)21-16)22(8-19-14)13-7-12(24-10(4)23)11(6-2)25-13/h8-9,11-13H,5-7H2,1-4H3,(H2,18,20,21)/t9?,11-,12+,13?/m1/s1
InChIKeyRDFLKHRHFJNBNZ-JPLDKTBPSA-N
XLogP3.58
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 88858312
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[(2R,3S,5R)-5-(2-amino-6-ethenylpurin-9-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 139714506
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879
[(2R,3S,5R)-5-[2-amino-6-(2-trimethylsilylethenyl)purin-9-yl]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 139714504
[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
CID 91374069
[2-[2-ethyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trimethylbenzoate
CID 157256401

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate (CID 159170928) is [(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate is CCC(C)SSc1nc(N)nc2c1ncn2C1C[C@H](OC(C)=O)[C@@H](CC)O1.
What is the InChIKey of [(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate?
The InChIKey is RDFLKHRHFJNBNZ-JPLDKTBPSA-N. The full InChI is InChI=1S/C17H25N5O3S2/c1-5-9(3)26-27-16-14-15(20-17(18)21-16)22(8-19-14)13-7-12(24-10(4)23)11(6-2)25-13/h8-9,11-13H,5-7H2,1-4H3,(H2,18,20,21)/t9?,11-,12+,13?/m1/s1.
What are the key properties of [(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate?
[(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate has a molecular weight of 411.55 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5-[2-amino-6-(butan-2-yldisulfanyl)purin-9-yl]-2-ethyloxolan-3-yl] acetate is sourced from PubChem (CID 159170928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).