S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate

C45H39N5O6S — CID 138673407

About S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate

S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate (PubChem CID 138673407) has the molecular formula C45H39N5O6S and a molecular weight of 777.90 g/mol. Its IUPAC name is S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate.

Molecular Properties

• Compound Name: S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate
• PubChem CID: 138673407
• Molecular Formula: C45H39N5O6S
• Molecular Weight: 777.90 g/mol
• Exact Mass: 777.26
• IUPAC Name: S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2SC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H39N5O6S/c1-53-35-22-18-33(19-23-35)45(32-16-10-5-11-17-32,34-20-24-36(54-2)25-21-34)55-27-37-38(57-44(52)31-14-8-4-9-15-31)26-39(56-37)50-29-48-40-41(46-28-47-42(40)50)49-43(51)30-12-6-3-7-13-30/h3-25,28-29,37-39H,26-27H2,1-2H3,(H,46,47,49,51)/t37-,38+,39-/m1/s1
• InChIKey: YLEPFRCTTPGTGS-LIVPZPDMSA-N
• XLogP: 8.33
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.90
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate?

The IUPAC name of S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate (CID 138673407) is S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate.

What is the SMILES notation for S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate?

The canonical SMILES for S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2SC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate?

The InChIKey is YLEPFRCTTPGTGS-LIVPZPDMSA-N. The full InChI is InChI=1S/C45H39N5O6S/c1-53-35-22-18-33(19-23-35)45(32-16-10-5-11-17-32,34-20-24-36(54-2)25-21-34)55-27-37-38(57-44(52)31-14-8-4-9-15-31)26-39(56-37)50-29-48-40-41(46-28-47-42(40)50)49-43(51)30-12-6-3-7-13-30/h3-25,28-29,37-39H,26-27H2,1-2H3,(H,46,47,49,51)/t37-,38+,39-/m1/s1.

What are the key properties of S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate?

S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate has a molecular weight of 777.90 g/mol, XLogP of 8.33, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate is sourced from PubChem (CID 138673407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).