[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C24H23N5O6S — CID 166430198

IUPAC[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)CC2O)cc1
InChIInChI=1S/C24H23N5O6S/c1-15-7-9-17(10-8-15)36(32,33)34-12-19-18(30)11-20(35-19)29-14-27-21-22(25-13-26-23(21)29)28-24(31)16-5-3-2-4-6-16/h2-10,13-14,18-20,30H,11-12H2,1H3,(H,25,26,28,31)/t18?,19-,20-/m1/s1
InChIKeyWKKHVMZOYIFZSA-FXJNCMGBSA-N
MW509.54 g/mol
LogP2.44
Rot. Bonds7

About [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 166430198) has the molecular formula C24H23N5O6S and a molecular weight of 509.54 g/mol. Its IUPAC name is [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID166430198
Molecular FormulaC24H23N5O6S
Molecular Weight509.54 g/mol
Exact Mass509.14
IUPAC Name[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)CC2O)cc1
InChIInChI=1S/C24H23N5O6S/c1-15-7-9-17(10-8-15)36(32,33)34-12-19-18(30)11-20(35-19)29-14-27-21-22(25-13-26-23(21)29)28-24(31)16-5-3-2-4-6-16/h2-10,13-14,18-20,30H,11-12H2,1H3,(H,25,26,28,31)/t18?,19-,20-/m1/s1
InChIKeyWKKHVMZOYIFZSA-FXJNCMGBSA-N
XLogP2.44
TPSA145.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
CID 78070678
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
(2S)-2-amino-4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 23250930
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl 4-methylbenzoate
CID 23255486
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
N-[9-[(2R,3R,4S,5R)-3-deuterio-5-[deuterio(hydroxy)(113C)methyl]-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl]benzamide
CID 119080291
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 166430198) is [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)CC2O)cc1.
What is the InChIKey of [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is WKKHVMZOYIFZSA-FXJNCMGBSA-N. The full InChI is InChI=1S/C24H23N5O6S/c1-15-7-9-17(10-8-15)36(32,33)34-12-19-18(30)11-20(35-19)29-14-27-21-22(25-13-26-23(21)29)28-24(31)16-5-3-2-4-6-16/h2-10,13-14,18-20,30H,11-12H2,1H3,(H,25,26,28,31)/t18?,19-,20-/m1/s1.
What are the key properties of [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 509.54 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 166430198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).