[(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate

C32H33N5O9S4 — CID 163061492

IUPAC[(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCSC[C@H]1O[C@H](n2cnc3c(NS(=O)(=O)c4ccc(C)cc4)ncnc32)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H33N5O9S4/c1-20-5-11-23(12-6-20)48(38,39)36-30-27-31(34-18-33-30)37(19-35-27)32-29(46-50(42,43)25-15-9-22(3)10-16-25)28(26(44-32)17-47-4)45-49(40,41)24-13-7-21(2)8-14-24/h5-16,18-19,26,28-29,32H,17H2,1-4H3,(H,33,34,36)/t26-,28-,29+,32+/m1/s1
InChIKeyYDWCIIBMMYIBEU-JIPLTUAOSA-N
MW759.91 g/mol
LogP4.36
Rot. Bonds12

About [(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate

[(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 163061492) has the molecular formula C32H33N5O9S4 and a molecular weight of 759.91 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate
PubChem CID163061492
Molecular FormulaC32H33N5O9S4
Molecular Weight759.91 g/mol
Exact Mass759.12
IUPAC Name[(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate
SMILESCSC[C@H]1O[C@H](n2cnc3c(NS(=O)(=O)c4ccc(C)cc4)ncnc32)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H33N5O9S4/c1-20-5-11-23(12-6-20)48(38,39)36-30-27-31(34-18-33-30)37(19-35-27)32-29(46-50(42,43)25-15-9-22(3)10-16-25)28(26(44-32)17-47-4)45-49(40,41)24-13-7-21(2)8-14-24/h5-16,18-19,26,28-29,32H,17H2,1-4H3,(H,33,34,36)/t26-,28-,29+,32+/m1/s1
InChIKeyYDWCIIBMMYIBEU-JIPLTUAOSA-N
XLogP4.36
TPSA185.74 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.91
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate
CID 98515004
sodium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate;9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;methanethiolate
CID 157491557
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 14836036
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
[(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 101349845
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzenesulfonamide
CID 67165105
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 88525855
[(3aR,4R,6R,6aR)-4-[6-(benzenesulfonamido)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293259
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 166430198
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 51360201
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate (CID 163061492) is [(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate is CSC[C@H]1O[C@H](n2cnc3c(NS(=O)(=O)c4ccc(C)cc4)ncnc32)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is YDWCIIBMMYIBEU-JIPLTUAOSA-N. The full InChI is InChI=1S/C32H33N5O9S4/c1-20-5-11-23(12-6-20)48(38,39)36-30-27-31(34-18-33-30)37(19-35-27)32-29(46-50(42,43)25-15-9-22(3)10-16-25)28(26(44-32)17-47-4)45-49(40,41)24-13-7-21(2)8-14-24/h5-16,18-19,26,28-29,32H,17H2,1-4H3,(H,33,34,36)/t26-,28-,29+,32+/m1/s1.
What are the key properties of [(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate?
[(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 759.91 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-5-[6-[(4-methylphenyl)sulfonylamino]purin-9-yl]-4-(4-methylphenyl)sulfonyloxy-2-(methylsulfanylmethyl)oxolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 163061492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).