[(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate

C45H43N3O8S — CID 118711744

IUPAC[(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate
SMILESCOc1ccc(O[C@H]([C@H](Oc2ccc(OC)cc2)c2cnc3cc(C)nn3c2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OS(C)(=O)=O)cc1
InChIInChI=1S/C45H43N3O8S/c1-32-28-42-46-29-33(30-48(42)47-32)43(54-39-24-20-37(51-2)21-25-39)44(55-40-26-22-38(52-3)23-27-40)41(56-57(4,49)50)31-53-45(34-14-8-5-9-15-34,35-16-10-6-11-17-35)36-18-12-7-13-19-36/h5-30,41,43-44H,31H2,1-4H3/t41-,43-,44+/m1/s1
InChIKeyVUPDDPXHJNBWGL-DUJLJSQTSA-N
MW785.92 g/mol
LogP7.98
Rot. Bonds17

About [(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate

[(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate (PubChem CID 118711744) has the molecular formula C45H43N3O8S and a molecular weight of 785.92 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate
PubChem CID118711744
Molecular FormulaC45H43N3O8S
Molecular Weight785.92 g/mol
Exact Mass785.28
IUPAC Name[(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate
SMILESCOc1ccc(O[C@H]([C@H](Oc2ccc(OC)cc2)c2cnc3cc(C)nn3c2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OS(C)(=O)=O)cc1
InChIInChI=1S/C45H43N3O8S/c1-32-28-42-46-29-33(30-48(42)47-32)43(54-39-24-20-37(51-2)21-25-39)44(55-40-26-22-38(52-3)23-27-40)41(56-57(4,49)50)31-53-45(34-14-8-5-9-15-34,35-16-10-6-11-17-35)36-18-12-7-13-19-36/h5-30,41,43-44H,31H2,1-4H3/t41-,43-,44+/m1/s1
InChIKeyVUPDDPXHJNBWGL-DUJLJSQTSA-N
XLogP7.98
TPSA119.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.92
LogP ≤ 57.98
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,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate (CID 118711744) is [(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate is COc1ccc(O[C@H]([C@H](Oc2ccc(OC)cc2)c2cnc3cc(C)nn3c2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OS(C)(=O)=O)cc1.
What is the InChIKey of [(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate?
The InChIKey is VUPDDPXHJNBWGL-DUJLJSQTSA-N. The full InChI is InChI=1S/C45H43N3O8S/c1-32-28-42-46-29-33(30-48(42)47-32)43(54-39-24-20-37(51-2)21-25-39)44(55-40-26-22-38(52-3)23-27-40)41(56-57(4,49)50)31-53-45(34-14-8-5-9-15-34,35-16-10-6-11-17-35)36-18-12-7-13-19-36/h5-30,41,43-44H,31H2,1-4H3/t41-,43-,44+/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate?
[(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate has a molecular weight of 785.92 g/mol, XLogP of 7.98, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-bis(4-methoxyphenoxy)-4-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-trityloxybutan-2-yl] methanesulfonate is sourced from PubChem (CID 118711744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).