[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium

C20H23F6N6O7S+ — CID 23239731

IUPAC[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium
SMILESCOC(=O)[C@H](CC[S+](C)C[C@H]1O[C@@H](n2cnc3c(NC(=O)C(F)(F)F)ncnc32)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F
InChIInChI=1S/C20H22F6N6O7S/c1-38-16(35)8(30-17(36)19(21,22)23)3-4-40(2)5-9-11(33)12(34)15(39-9)32-7-29-10-13(27-6-28-14(10)32)31-18(37)20(24,25)26/h6-9,11-12,15,33-34H,3-5H2,1-2H3,(H-,27,28,30,31,36,37)/p+1/t8-,9+,11+,12+,15+,40?/m0/s1
InChIKeyCHEABTAIXKYMOV-ALEYIWPASA-O
MW605.49 g/mol
LogP-0.20
Rot. Bonds9

About [(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium

[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium (PubChem CID 23239731) has the molecular formula C20H23F6N6O7S+ and a molecular weight of 605.49 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium
PubChem CID23239731
Molecular FormulaC20H23F6N6O7S+
Molecular Weight605.49 g/mol
Exact Mass605.12
IUPAC Name[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium
SMILESCOC(=O)[C@H](CC[S+](C)C[C@H]1O[C@@H](n2cnc3c(NC(=O)C(F)(F)F)ncnc32)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F
InChIInChI=1S/C20H22F6N6O7S/c1-38-16(35)8(30-17(36)19(21,22)23)3-4-40(2)5-9-11(33)12(34)15(39-9)32-7-29-10-13(27-6-28-14(10)32)31-18(37)20(24,25)26/h6-9,11-12,15,33-34H,3-5H2,1-2H3,(H-,27,28,30,31,36,37)/p+1/t8-,9+,11+,12+,15+,40?/m0/s1
InChIKeyCHEABTAIXKYMOV-ALEYIWPASA-O
XLogP-0.20
TPSA177.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.49
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium with MolForge

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Related Compounds

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(3S)-3-carboxy-3-(fluoroamino)propyl]-methylsulfanium
CID 172767117
[(3S)-3-(3-aminopropanoylamino)-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
CID 56666160
CID 173246457
CID 173246457
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfane
CID 173055504
3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide
CID 118725209
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;dihydrogen phosphate
CID 24821833
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;sulfo hydrogen sulfate
CID 87839102
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-propylsulfanium
CID 146676973
2-aminooxyethyl-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium
CID 46936415
bis(2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate);butane-1,4-disulfonate
CID 91669606
magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate
CID 25135317

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium?
The IUPAC name of [(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium (CID 23239731) is [(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium.
What is the SMILES notation for [(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium?
The canonical SMILES for [(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium is COC(=O)[C@H](CC[S+](C)C[C@H]1O[C@@H](n2cnc3c(NC(=O)C(F)(F)F)ncnc32)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F.
What is the InChIKey of [(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium?
The InChIKey is CHEABTAIXKYMOV-ALEYIWPASA-O. The full InChI is InChI=1S/C20H22F6N6O7S/c1-38-16(35)8(30-17(36)19(21,22)23)3-4-40(2)5-9-11(33)12(34)15(39-9)32-7-29-10-13(27-6-28-14(10)32)31-18(37)20(24,25)26/h6-9,11-12,15,33-34H,3-5H2,1-2H3,(H-,27,28,30,31,36,37)/p+1/t8-,9+,11+,12+,15+,40?/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium?
[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium has a molecular weight of 605.49 g/mol, XLogP of -0.20, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2,2,2-trifluoroacetyl)amino]purin-9-yl]oxolan-2-yl]methyl-[(3S)-4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butyl]-methylsulfanium is sourced from PubChem (CID 23239731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).