1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea

C33H44N8O5 — CID 129069774

About 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea

1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea (PubChem CID 129069774) has the molecular formula C33H44N8O5 and a molecular weight of 632.77 g/mol. Its IUPAC name is 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea
• PubChem CID: 129069774
• Molecular Formula: C33H44N8O5
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.34
• IUPAC Name: 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea
• SMILES: CCCCc1ccc(NC(=O)NCCC[C@H](CNCc2ccccc2O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)cc1
• InChI: InChI=1S/C33H44N8O5/c1-2-3-7-21-11-13-24(14-12-21)40-33(45)36-15-6-8-22(17-35-18-23-9-4-5-10-25(23)42)16-26-28(43)29(44)32(46-26)41-20-39-27-30(34)37-19-38-31(27)41/h4-5,9-14,19-20,22,26,28-29,32,35,42-44H,2-3,6-8,15-18H2,1H3,(H2,34,37,38)(H2,36,40,45)/t22-,26+,28?,29-,32+/m0/s1
• InChIKey: LLMOSMQZTDJCQW-OGFLQXNKSA-N
• XLogP: 3.47
• TPSA: 192.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea?

The IUPAC name of 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea (CID 129069774) is 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea.

What is the SMILES notation for 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea?

The canonical SMILES for 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea is CCCCc1ccc(NC(=O)NCCC[C@H](CNCc2ccccc2O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)cc1.

What is the InChIKey of 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea?

The InChIKey is LLMOSMQZTDJCQW-OGFLQXNKSA-N. The full InChI is InChI=1S/C33H44N8O5/c1-2-3-7-21-11-13-24(14-12-21)40-33(45)36-15-6-8-22(17-35-18-23-9-4-5-10-25(23)42)16-26-28(43)29(44)32(46-26)41-20-39-27-30(34)37-19-38-31(27)41/h4-5,9-14,19-20,22,26,28-29,32,35,42-44H,2-3,6-8,15-18H2,1H3,(H2,34,37,38)(H2,36,40,45)/t22-,26+,28?,29-,32+/m0/s1.

What are the key properties of 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea?

1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea has a molecular weight of 632.77 g/mol, XLogP of 3.47, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea is sourced from PubChem (CID 129069774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).