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

C43H43N3O6 — CID 118711479

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

(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol (PubChem CID 118711479) has the molecular formula C43H43N3O6 and a molecular weight of 697.83 g/mol. Its IUPAC name is (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol.

Molecular Properties

• Compound Name: (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol
• PubChem CID: 118711479
• Molecular Formula: C43H43N3O6
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.32
• IUPAC Name: (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol
• SMILES: COc1ccc(O[C@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1
• InChI: InChI=1S/C43H43N3O6/c1-46(2)42-44-28-31(29-45-42)40(51-37-24-20-35(48-3)21-25-37)41(52-38-26-22-36(49-4)23-27-38)39(47)30-50-43(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-29,39-41,47H,30H2,1-4H3/t39-,40-,41-/m1/s1
• InChIKey: VBDFFCRKZDPHSP-MHEUVVKCSA-N
• XLogP: 7.50
• TPSA: 95.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol?

The IUPAC name of (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol (CID 118711479) is (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol.

What is the SMILES notation for (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol?

The canonical SMILES for (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol is COc1ccc(O[C@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1.

What is the InChIKey of (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol?

The InChIKey is VBDFFCRKZDPHSP-MHEUVVKCSA-N. The full InChI is InChI=1S/C43H43N3O6/c1-46(2)42-44-28-31(29-45-42)40(51-37-24-20-35(48-3)21-25-37)41(52-38-26-22-36(49-4)23-27-38)39(47)30-50-43(32-14-8-5-9-15-32,33-16-10-6-11-17-33)34-18-12-7-13-19-34/h5-29,39-41,47H,30H2,1-4H3/t39-,40-,41-/m1/s1.

What are the key properties of (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol?

(2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol has a molecular weight of 697.83 g/mol, XLogP of 7.50, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-4-[2-(dimethylamino)pyrimidin-5-yl]-3,4-bis(4-methoxyphenoxy)-1-trityloxybutan-2-ol is sourced from PubChem (CID 118711479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).