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

C32H37N3O9S — CID 118711761

IUPAC[(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate
SMILESCOc1ccc(OC[C@@H](OS(C)(=O)=O)[C@@H](Oc2ccc(OC)cc2)[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1
InChIInChI=1S/C32H37N3O9S/c1-35(2)32-33-19-22(20-34-32)30(42-27-15-9-24(39-4)10-16-27)31(43-28-17-11-25(40-5)12-18-28)29(44-45(6,36)37)21-41-26-13-7-23(38-3)8-14-26/h7-20,29-31H,21H2,1-6H3/t29-,30-,31-/m1/s1
InChIKeyBYIFQFFBAGQELU-JFHPUIQFSA-N
MW639.73 g/mol
LogP4.56
Rot. Bonds16

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

[(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate (PubChem CID 118711761) has the molecular formula C32H37N3O9S and a molecular weight of 639.73 g/mol. Its IUPAC name is [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate
PubChem CID118711761
Molecular FormulaC32H37N3O9S
Molecular Weight639.73 g/mol
Exact Mass639.23
IUPAC Name[(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate
SMILESCOc1ccc(OC[C@@H](OS(C)(=O)=O)[C@@H](Oc2ccc(OC)cc2)[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1
InChIInChI=1S/C32H37N3O9S/c1-35(2)32-33-19-22(20-34-32)30(42-27-15-9-24(39-4)10-16-27)31(43-28-17-11-25(40-5)12-18-28)29(44-45(6,36)37)21-41-26-13-7-23(38-3)8-14-26/h7-20,29-31H,21H2,1-6H3/t29-,30-,31-/m1/s1
InChIKeyBYIFQFFBAGQELU-JFHPUIQFSA-N
XLogP4.56
TPSA127.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate (CID 118711761) is [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate is COc1ccc(OC[C@@H](OS(C)(=O)=O)[C@@H](Oc2ccc(OC)cc2)[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1.
What is the InChIKey of [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate?
The InChIKey is BYIFQFFBAGQELU-JFHPUIQFSA-N. The full InChI is InChI=1S/C32H37N3O9S/c1-35(2)32-33-19-22(20-34-32)30(42-27-15-9-24(39-4)10-16-27)31(43-28-17-11-25(40-5)12-18-28)29(44-45(6,36)37)21-41-26-13-7-23(38-3)8-14-26/h7-20,29-31H,21H2,1-6H3/t29-,30-,31-/m1/s1.
What are the key properties of [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate?
[(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate has a molecular weight of 639.73 g/mol, XLogP of 4.56, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-1,3,4-tris(4-methoxyphenoxy)butan-2-yl] methanesulfonate is sourced from PubChem (CID 118711761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).