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

C44H45N3O8S — CID 118711746

IUPAC[(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate
SMILESCOc1ccc(O[C@@H]([C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OS(C)(=O)=O)cc1
InChIInChI=1S/C44H45N3O8S/c1-47(2)43-45-29-32(30-46-43)41(53-38-25-21-36(50-3)22-26-38)42(54-39-27-23-37(51-4)24-28-39)40(55-56(5,48)49)31-52-44(33-15-9-6-10-16-33,34-17-11-7-12-18-34)35-19-13-8-14-20-35/h6-30,40-42H,31H2,1-5H3/t40-,41-,42-/m1/s1
InChIKeyHJKMUYCSXVINTP-ILGLXFKISA-N
MW775.92 g/mol
LogP7.48
Rot. Bonds18

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

[(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate (PubChem CID 118711746) has the molecular formula C44H45N3O8S and a molecular weight of 775.92 g/mol. Its IUPAC name is [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate
PubChem CID118711746
Molecular FormulaC44H45N3O8S
Molecular Weight775.92 g/mol
Exact Mass775.29
IUPAC Name[(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate
SMILESCOc1ccc(O[C@@H]([C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OS(C)(=O)=O)cc1
InChIInChI=1S/C44H45N3O8S/c1-47(2)43-45-29-32(30-46-43)41(53-38-25-21-36(50-3)22-26-38)42(54-39-27-23-37(51-4)24-28-39)40(55-56(5,48)49)31-52-44(33-15-9-6-10-16-33,34-17-11-7-12-18-34)35-19-13-8-14-20-35/h6-30,40-42H,31H2,1-5H3/t40-,41-,42-/m1/s1
InChIKeyHJKMUYCSXVINTP-ILGLXFKISA-N
XLogP7.48
TPSA118.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.92
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate (CID 118711746) is [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate is COc1ccc(O[C@@H]([C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OS(C)(=O)=O)cc1.
What is the InChIKey of [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate?
The InChIKey is HJKMUYCSXVINTP-ILGLXFKISA-N. The full InChI is InChI=1S/C44H45N3O8S/c1-47(2)43-45-29-32(30-46-43)41(53-38-25-21-36(50-3)22-26-38)42(54-39-27-23-37(51-4)24-28-39)40(55-56(5,48)49)31-52-44(33-15-9-6-10-16-33,34-17-11-7-12-18-34)35-19-13-8-14-20-35/h6-30,40-42H,31H2,1-5H3/t40-,41-,42-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate?
[(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate has a molecular weight of 775.92 g/mol, XLogP of 7.48, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-yl] methanesulfonate is sourced from PubChem (CID 118711746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).