[(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C31H30N4O7S2 — CID 101349845

IUPAC[(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(-c2ncnc3c2ncn3[C@H]2C[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C31H30N4O7S2/c1-20-4-10-23(11-5-20)29-30-31(33-18-32-29)35(19-34-30)28-16-26(42-44(38,39)25-14-8-22(3)9-15-25)27(41-28)17-40-43(36,37)24-12-6-21(2)7-13-24/h4-15,18-19,26-28H,16-17H2,1-3H3/t26-,27+,28+/m0/s1
InChIKeyGEFQNEMZJCMJLV-UPRLRBBYSA-N
MW634.74 g/mol
LogP4.89
Rot. Bonds9

About [(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 101349845) has the molecular formula C31H30N4O7S2 and a molecular weight of 634.74 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID101349845
Molecular FormulaC31H30N4O7S2
Molecular Weight634.74 g/mol
Exact Mass634.16
IUPAC Name[(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(-c2ncnc3c2ncn3[C@H]2C[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1
InChIInChI=1S/C31H30N4O7S2/c1-20-4-10-23(11-5-20)29-30-31(33-18-32-29)35(19-34-30)28-16-26(42-44(38,39)25-14-8-22(3)9-15-25)27(41-28)17-40-43(36,37)24-12-6-21(2)7-13-24/h4-15,18-19,26-28H,16-17H2,1-3H3/t26-,27+,28+/m0/s1
InChIKeyGEFQNEMZJCMJLV-UPRLRBBYSA-N
XLogP4.89
TPSA139.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.74
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 88525855
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349851
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 166430198
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10053295
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 135897802
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349853
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone
CID 11433206
[(1S,2R,4R,5R)-4-(6-formamidopurin-9-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl 4-methylbenzenesulfonate
CID 98515004
[(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
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
[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl] 4-methylbenzenesulfonate
CID 15216867

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 101349845) is [(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(-c2ncnc3c2ncn3[C@H]2C[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is GEFQNEMZJCMJLV-UPRLRBBYSA-N. The full InChI is InChI=1S/C31H30N4O7S2/c1-20-4-10-23(11-5-20)29-30-31(33-18-32-29)35(19-34-30)28-16-26(42-44(38,39)25-14-8-22(3)9-15-25)27(41-28)17-40-43(36,37)24-12-6-21(2)7-13-24/h4-15,18-19,26-28H,16-17H2,1-3H3/t26-,27+,28+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 634.74 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[6-(4-methylphenyl)purin-9-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 101349845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).