[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate

C18H21F3N6O6S — CID 46915762

IUPAC[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CSCCNC(=O)C(F)(F)F)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C18H21F3N6O6S/c1-8(28)31-12-10(5-34-4-3-23-17(30)18(19,20)21)33-16(13(12)32-9(2)29)27-7-26-11-14(22)24-6-25-15(11)27/h6-7,10,12-13,16H,3-5H2,1-2H3,(H,23,30)(H2,22,24,25)/t10-,12-,13-,16-/m1/s1
InChIKeyUUEUQJOJKOCTPG-XNIJJKJLSA-N
MW506.46 g/mol
LogP0.58
Rot. Bonds8

About [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate

[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate (PubChem CID 46915762) has the molecular formula C18H21F3N6O6S and a molecular weight of 506.46 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate
PubChem CID46915762
Molecular FormulaC18H21F3N6O6S
Molecular Weight506.46 g/mol
Exact Mass506.12
IUPAC Name[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CSCCNC(=O)C(F)(F)F)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C18H21F3N6O6S/c1-8(28)31-12-10(5-34-4-3-23-17(30)18(19,20)21)33-16(13(12)32-9(2)29)27-7-26-11-14(22)24-6-25-15(11)27/h6-7,10,12-13,16H,3-5H2,1-2H3,(H,23,30)(H2,22,24,25)/t10-,12-,13-,16-/m1/s1
InChIKeyUUEUQJOJKOCTPG-XNIJJKJLSA-N
XLogP0.58
TPSA160.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10409349
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032
N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 87800869
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 118466014
[(2S,3S,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(propylsulfanylmethyl)oxolan-3-yl] acetate
CID 11037606
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate
CID 45272313
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 154585666

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate (CID 46915762) is [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](CSCCNC(=O)C(F)(F)F)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate?
The InChIKey is UUEUQJOJKOCTPG-XNIJJKJLSA-N. The full InChI is InChI=1S/C18H21F3N6O6S/c1-8(28)31-12-10(5-34-4-3-23-17(30)18(19,20)21)33-16(13(12)32-9(2)29)27-7-26-11-14(22)24-6-25-15(11)27/h6-7,10,12-13,16H,3-5H2,1-2H3,(H,23,30)(H2,22,24,25)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate?
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate has a molecular weight of 506.46 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfanylmethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 46915762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).