2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide

C28H35N7O5S — CID 146000487

About 2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide

2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (PubChem CID 146000487) has the molecular formula C28H35N7O5S and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
• PubChem CID: 146000487
• Molecular Formula: C28H35N7O5S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.24
• IUPAC Name: 2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3cnc(N)nc32)cc1
• InChI: InChI=1S/C28H35N7O5S/c1-19(2)15-35(41(38,39)22-11-9-21(40-3)10-12-22)16-25(36)23(13-20-7-5-4-6-8-20)32-26(37)17-34-18-31-24-14-30-28(29)33-27(24)34/h4-12,14,18-19,23,25,36H,13,15-17H2,1-3H3,(H,32,37)(H2,29,30,33)/t23-,25+/m0/s1
• InChIKey: DZQKJNGFRHUXEN-UKILVPOCSA-N
• XLogP: 1.85
• TPSA: 165.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide (CID 146000487) is 2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3cnc(N)nc32)cc1.

What is the InChIKey of 2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

The InChIKey is DZQKJNGFRHUXEN-UKILVPOCSA-N. The full InChI is InChI=1S/C28H35N7O5S/c1-19(2)15-35(41(38,39)22-11-9-21(40-3)10-12-22)16-25(36)23(13-20-7-5-4-6-8-20)32-26(37)17-34-18-31-24-14-30-28(29)33-27(24)34/h4-12,14,18-19,23,25,36H,13,15-17H2,1-3H3,(H,32,37)(H2,29,30,33)/t23-,25+/m0/s1.

What are the key properties of 2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide?

2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 581.70 g/mol, XLogP of 1.85, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminopurin-9-yl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 146000487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).