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

C25H31N3O8S — CID 118711748

IUPAC[(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate
SMILESCOc1ccc(O[C@H]([C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)[C@@H](CO)OS(C)(=O)=O)cc1
InChIInChI=1S/C25H31N3O8S/c1-28(2)25-26-14-17(15-27-25)23(34-20-10-6-18(32-3)7-11-20)24(22(16-29)36-37(5,30)31)35-21-12-8-19(33-4)9-13-21/h6-15,22-24,29H,16H2,1-5H3/t22-,23-,24+/m1/s1
InChIKeyVSLJIKMSJSIRDC-SMIHKQSGSA-N
MW533.60 g/mol
LogP2.46
Rot. Bonds13

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

[(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate (PubChem CID 118711748) has the molecular formula C25H31N3O8S and a molecular weight of 533.60 g/mol. Its IUPAC name is [(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate
PubChem CID118711748
Molecular FormulaC25H31N3O8S
Molecular Weight533.60 g/mol
Exact Mass533.18
IUPAC Name[(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate
SMILESCOc1ccc(O[C@H]([C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)[C@@H](CO)OS(C)(=O)=O)cc1
InChIInChI=1S/C25H31N3O8S/c1-28(2)25-26-14-17(15-27-25)23(34-20-10-6-18(32-3)7-11-20)24(22(16-29)36-37(5,30)31)35-21-12-8-19(33-4)9-13-21/h6-15,22-24,29H,16H2,1-5H3/t22-,23-,24+/m1/s1
InChIKeyVSLJIKMSJSIRDC-SMIHKQSGSA-N
XLogP2.46
TPSA129.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate (CID 118711748) is [(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate is COc1ccc(O[C@H]([C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)[C@@H](CO)OS(C)(=O)=O)cc1.
What is the InChIKey of [(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate?
The InChIKey is VSLJIKMSJSIRDC-SMIHKQSGSA-N. The full InChI is InChI=1S/C25H31N3O8S/c1-28(2)25-26-14-17(15-27-25)23(34-20-10-6-18(32-3)7-11-20)24(22(16-29)36-37(5,30)31)35-21-12-8-19(33-4)9-13-21/h6-15,22-24,29H,16H2,1-5H3/t22-,23-,24+/m1/s1.
What are the key properties of [(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate?
[(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate has a molecular weight of 533.60 g/mol, XLogP of 2.46, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1-hydroxy-3,4-bis(4-methoxyphenoxy)butan-2-yl] methanesulfonate is sourced from PubChem (CID 118711748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).