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

C32H32N4O11S3 — CID 15115671

IUPAC[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H32N4O11S3/c1-20-5-11-23(12-6-20)48(37,38)44-17-26-28(46-49(39,40)24-13-7-21(2)8-14-24)29(47-50(41,42)25-15-9-22(3)10-16-25)32(45-26)36-19-35-27-30(36)33-18-34-31(27)43-4/h5-16,18-19,26,28-29,32H,17H2,1-4H3/t26-,28-,29+,32-/m1/s1
InChIKeyYIZOPIMWWFTUND-NFFKMHHLSA-N
MW744.83 g/mol
LogP3.61
Rot. Bonds12

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

[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 15115671) has the molecular formula C32H32N4O11S3 and a molecular weight of 744.83 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID15115671
Molecular FormulaC32H32N4O11S3
Molecular Weight744.83 g/mol
Exact Mass744.12
IUPAC Name[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H32N4O11S3/c1-20-5-11-23(12-6-20)48(37,38)44-17-26-28(46-49(39,40)24-13-7-21(2)8-14-24)29(47-50(41,42)25-15-9-22(3)10-16-25)32(45-26)36-19-35-27-30(36)33-18-34-31(27)43-4/h5-16,18-19,26,28-29,32H,17H2,1-4H3/t26-,28-,29+,32-/m1/s1
InChIKeyYIZOPIMWWFTUND-NFFKMHHLSA-N
XLogP3.61
TPSA192.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.83
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 15115671) is [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is COc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is YIZOPIMWWFTUND-NFFKMHHLSA-N. The full InChI is InChI=1S/C32H32N4O11S3/c1-20-5-11-23(12-6-20)48(37,38)44-17-26-28(46-49(39,40)24-13-7-21(2)8-14-24)29(47-50(41,42)25-15-9-22(3)10-16-25)32(45-26)36-19-35-27-30(36)33-18-34-31(27)43-4/h5-16,18-19,26,28-29,32H,17H2,1-4H3/t26-,28-,29+,32-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 744.83 g/mol, XLogP of 3.61, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15115671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).