lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide

C57H77LiN14O9 — CID 161053950

About lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide

lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide (PubChem CID 161053950) has the molecular formula C57H77LiN14O9 and a molecular weight of 1109.27 g/mol. Its IUPAC name is lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide.

Molecular Properties

• Compound Name: lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide
• PubChem CID: 161053950
• Molecular Formula: C57H77LiN14O9
• Molecular Weight: 1109.27 g/mol
• Exact Mass: 1108.62
• IUPAC Name: lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide
• SMILES: COC(=O)CCCCNC(=O)c1ccc(Nc2nc(NC3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1.O=C(O)CCCCNC(=O)c1ccc(Nc2nc(NC3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1.[Li+].[OH-]
• InChI: InChI=1S/C29H39N7O4.C28H37N7O4.Li.H2O/c1-39-24(37)12-5-7-17-30-28(38)20-13-15-22(16-14-20)33-29-34-26(32-21-9-3-2-4-10-21)25-27(35-29)36(19-31-25)23-11-6-8-18-40-23;36-23(37)11-4-6-16-29-27(38)19-12-14-21(15-13-19)32-28-33-25(31-20-8-2-1-3-9-20)24-26(34-28)35(18-30-24)22-10-5-7-17-39-22;;/h13-16,19,21,23H,2-12,17-18H2,1H3,(H,30,38)(H2,32,33,34,35);12-15,18,20,22H,1-11,16-17H2,(H,29,38)(H,36,37)(H2,31,32,33,34);;1H2/q;;+1;/p-1
• InChIKey: UCMOWGIOGFWWMT-UHFFFAOYSA-M
• XLogP: 6.91
• TPSA: 305.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1109.27
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide?

The IUPAC name of lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide (CID 161053950) is lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide.

What is the SMILES notation for lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide?

The canonical SMILES for lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide is COC(=O)CCCCNC(=O)c1ccc(Nc2nc(NC3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1.O=C(O)CCCCNC(=O)c1ccc(Nc2nc(NC3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1.[Li+].[OH-].

What is the InChIKey of lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide?

The InChIKey is UCMOWGIOGFWWMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H39N7O4.C28H37N7O4.Li.H2O/c1-39-24(37)12-5-7-17-30-28(38)20-13-15-22(16-14-20)33-29-34-26(32-21-9-3-2-4-10-21)25-27(35-29)36(19-31-25)23-11-6-8-18-40-23;36-23(37)11-4-6-16-29-27(38)19-12-14-21(15-13-19)32-28-33-25(31-20-8-2-1-3-9-20)24-26(34-28)35(18-30-24)22-10-5-7-17-39-22;;/h13-16,19,21,23H,2-12,17-18H2,1H3,(H,30,38)(H2,32,33,34,35);12-15,18,20,22H,1-11,16-17H2,(H,29,38)(H,36,37)(H2,31,32,33,34);;1H2/q;;+1;/p-1.

What are the key properties of lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide?

lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide has a molecular weight of 1109.27 g/mol, XLogP of 6.91, 22 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoic acid;methyl 5-[[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]benzoyl]amino]pentanoate;hydroxide is sourced from PubChem (CID 161053950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).