(2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol

C47H47ClN4O4Si — CID 15126199

About (2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol

(2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol (PubChem CID 15126199) has the molecular formula C47H47ClN4O4Si and a molecular weight of 795.46 g/mol. Its IUPAC name is (2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
• PubChem CID: 15126199
• Molecular Formula: C47H47ClN4O4Si
• Molecular Weight: 795.46 g/mol
• Exact Mass: 794.31
• IUPAC Name: (2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
• SMILES: COc1ccc(C(Nc2nc(Cl)c3ccn([C@H]4C[C@@H](O)[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O4)c3n2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C47H47ClN4O4Si/c1-46(2,3)57(37-21-13-7-14-22-37,38-23-15-8-16-24-38)55-32-41-40(53)31-42(56-41)52-30-29-39-43(48)49-45(50-44(39)52)51-47(33-17-9-5-10-18-33,34-19-11-6-12-20-34)35-25-27-36(54-4)28-26-35/h5-30,40-42,53H,31-32H2,1-4H3,(H,49,50,51)/t40-,41-,42-/m1/s1
• InChIKey: QWDNDKLCYMDMFS-ILGLXFKISA-N
• XLogP: 8.72
• TPSA: 90.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.46
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol?

The IUPAC name of (2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol (CID 15126199) is (2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol.

What is the SMILES notation for (2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol?

The canonical SMILES for (2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol is COc1ccc(C(Nc2nc(Cl)c3ccn([C@H]4C[C@@H](O)[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O4)c3n2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol?

The InChIKey is QWDNDKLCYMDMFS-ILGLXFKISA-N. The full InChI is InChI=1S/C47H47ClN4O4Si/c1-46(2,3)57(37-21-13-7-14-22-37,38-23-15-8-16-24-38)55-32-41-40(53)31-42(56-41)52-30-29-39-43(48)49-45(50-44(39)52)51-47(33-17-9-5-10-18-33,34-19-11-6-12-20-34)35-25-27-36(54-4)28-26-35/h5-30,40-42,53H,31-32H2,1-4H3,(H,49,50,51)/t40-,41-,42-/m1/s1.

What are the key properties of (2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol?

(2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol has a molecular weight of 795.46 g/mol, XLogP of 8.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol is sourced from PubChem (CID 15126199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).