[(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate

C48H43ClN2O8S — CID 118711482

IUPAC[(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate
SMILESCOc1ccc(O[C@H]([C@H](Oc2ccc(OC)cc2)c2cnc(-c3ccc(Cl)cc3)nc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OS(C)(=O)=O)cc1
InChIInChI=1S/C48H43ClN2O8S/c1-54-40-23-27-42(28-24-40)57-45(35-31-50-47(51-32-35)34-19-21-39(49)22-20-34)46(58-43-29-25-41(55-2)26-30-43)44(59-60(3,52)53)33-56-48(36-13-7-4-8-14-36,37-15-9-5-10-16-37)38-17-11-6-12-18-38/h4-32,44-46H,33H2,1-3H3/t44-,45-,46+/m1/s1
InChIKeyRWEMXRROWRYUTD-VGHJTJMGSA-N
MW843.40 g/mol
LogP9.74
Rot. Bonds18

About [(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate

[(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate (PubChem CID 118711482) has the molecular formula C48H43ClN2O8S and a molecular weight of 843.40 g/mol. Its IUPAC name is [(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate
PubChem CID118711482
Molecular FormulaC48H43ClN2O8S
Molecular Weight843.40 g/mol
Exact Mass842.24
IUPAC Name[(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate
SMILESCOc1ccc(O[C@H]([C@H](Oc2ccc(OC)cc2)c2cnc(-c3ccc(Cl)cc3)nc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OS(C)(=O)=O)cc1
InChIInChI=1S/C48H43ClN2O8S/c1-54-40-23-27-42(28-24-40)57-45(35-31-50-47(51-32-35)34-19-21-39(49)22-20-34)46(58-43-29-25-41(55-2)26-30-43)44(59-60(3,52)53)33-56-48(36-13-7-4-8-14-36,37-15-9-5-10-16-37)38-17-11-6-12-18-38/h4-32,44-46H,33H2,1-3H3/t44-,45-,46+/m1/s1
InChIKeyRWEMXRROWRYUTD-VGHJTJMGSA-N
XLogP9.74
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.40
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate (CID 118711482) is [(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate is COc1ccc(O[C@H]([C@H](Oc2ccc(OC)cc2)c2cnc(-c3ccc(Cl)cc3)nc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OS(C)(=O)=O)cc1.
What is the InChIKey of [(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate?
The InChIKey is RWEMXRROWRYUTD-VGHJTJMGSA-N. The full InChI is InChI=1S/C48H43ClN2O8S/c1-54-40-23-27-42(28-24-40)57-45(35-31-50-47(51-32-35)34-19-21-39(49)22-20-34)46(58-43-29-25-41(55-2)26-30-43)44(59-60(3,52)53)33-56-48(36-13-7-4-8-14-36,37-15-9-5-10-16-37)38-17-11-6-12-18-38/h4-32,44-46H,33H2,1-3H3/t44-,45-,46+/m1/s1.
What are the key properties of [(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate?
[(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate has a molecular weight of 843.40 g/mol, XLogP of 9.74, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-[2-(4-chlorophenyl)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate is sourced from PubChem (CID 118711482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).