N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide

C42H43N5O5S — CID 15382593

About N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 15382593) has the molecular formula C42H43N5O5S and a molecular weight of 729.90 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 15382593
• Molecular Formula: C42H43N5O5S
• Molecular Weight: 729.90 g/mol
• Exact Mass: 729.30
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide
• SMILES: O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OCCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H43N5O5S/c48-27-34-36(49)37(41(52-34)47-29-45-35-38(43-28-44-39(35)47)46-40(50)30-17-7-3-8-18-30)51-25-15-1-2-16-26-53-42(31-19-9-4-10-20-31,32-21-11-5-12-22-32)33-23-13-6-14-24-33/h3-14,17-24,28-29,34,36-37,41,48-49H,1-2,15-16,25-27H2,(H,43,44,46,50)/t34-,36-,37-,41-/m1/s1
• InChIKey: MFBRWQMVGLWHAH-SXACZLHWSA-N
• XLogP: 7.00
• TPSA: 131.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.90
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide (CID 15382593) is N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OCCCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is MFBRWQMVGLWHAH-SXACZLHWSA-N. The full InChI is InChI=1S/C42H43N5O5S/c48-27-34-36(49)37(41(52-34)47-29-45-35-38(43-28-44-39(35)47)46-40(50)30-17-7-3-8-18-30)51-25-15-1-2-16-26-53-42(31-19-9-4-10-20-31,32-21-11-5-12-22-32)33-23-13-6-14-24-33/h3-14,17-24,28-29,34,36-37,41,48-49H,1-2,15-16,25-27H2,(H,43,44,46,50)/t34-,36-,37-,41-/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 729.90 g/mol, XLogP of 7.00, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 15382593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).