[(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate

C28H28F3N5O12S3 — CID 86590826

IUPAC[(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCS(=O)(=O)OCC1(COS(C)(=O)=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H28F3N5O12S3/c1-49(38,39)45-14-27(15-46-50(2,40)41)22(44-13-18-9-5-3-6-10-18)21(48-51(42,43)28(29,30)31)26(47-27)36-17-34-20-23(32-16-33-24(20)36)35-25(37)19-11-7-4-8-12-19/h3-12,16-17,21-22,26H,13-15H2,1-2H3,(H,32,33,35,37)/t21-,22+,26-/m1/s1
InChIKeyXEMQDCNQVUEUHF-TVZXLZGTSA-N
MW779.75 g/mol
LogP2.12
Rot. Bonds14

About [(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate

[(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate (PubChem CID 86590826) has the molecular formula C28H28F3N5O12S3 and a molecular weight of 779.75 g/mol. Its IUPAC name is [(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
PubChem CID86590826
Molecular FormulaC28H28F3N5O12S3
Molecular Weight779.75 g/mol
Exact Mass779.08
IUPAC Name[(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCS(=O)(=O)OCC1(COS(C)(=O)=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H28F3N5O12S3/c1-49(38,39)45-14-27(15-46-50(2,40)41)22(44-13-18-9-5-3-6-10-18)21(48-51(42,43)28(29,30)31)26(47-27)36-17-34-20-23(32-16-33-24(20)36)35-25(37)19-11-7-4-8-12-19/h3-12,16-17,21-22,26H,13-15H2,1-2H3,(H,32,33,35,37)/t21-,22+,26-/m1/s1
InChIKeyXEMQDCNQVUEUHF-TVZXLZGTSA-N
XLogP2.12
TPSA221.27 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.75
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

5'-(Sulfonylbenzoyl)adenosine
CID 133129
N6-Benzoyladenosine
CID 11728391
4-{2-[6-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-benzoic acid tert-butyl ester
CID 15036668
4-[[(1R,2R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]cyclopentyl]oxymethyl]benzamide
CID 155694834
5'-O-(N-[4-Hydroxy-4-(2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl)butanoyl]sulfamoyl)adenosine (8, Trifluoroethanol)
CID 119081241
[5-[6-(Dibenzoylamino)purin-9-yl]-3-fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 3291948
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-fluorobenzoyl)sulfamate
CID 44436269
N-benzoyl-N-[2-(dibenzoylamino)-9-[(1S,3R,4R,7S)-1-(hydroxymethyl)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 56661911
Benzoic acid [5-(6-benzamido-9-purinyl)-3-fluoro-4-hydroxy-2-oxolanyl]methyl ester
CID 2999063
dBzATP
CID 5311061
Benzoic acid 5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl ester
CID 515618
5'-(4-Fluorosulfonylbenzoyl)adenosine hydrochloride
CID 133128

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate (CID 86590826) is [(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate is CS(=O)(=O)OCC1(COS(C)(=O)=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is XEMQDCNQVUEUHF-TVZXLZGTSA-N. The full InChI is InChI=1S/C28H28F3N5O12S3/c1-49(38,39)45-14-27(15-46-50(2,40)41)22(44-13-18-9-5-3-6-10-18)21(48-51(42,43)28(29,30)31)26(47-27)36-17-34-20-23(32-16-33-24(20)36)35-25(37)19-11-7-4-8-12-19/h3-12,16-17,21-22,26H,13-15H2,1-2H3,(H,32,33,35,37)/t21-,22+,26-/m1/s1.
What are the key properties of [(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
[(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 779.75 g/mol, XLogP of 2.12, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2-(6-benzamidopurin-9-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86590826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).