2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid

C58H65N11O15S — CID 160943799

About 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid

2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid (PubChem CID 160943799) has the molecular formula C58H65N11O15S and a molecular weight of 1188.29 g/mol. Its IUPAC name is 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid
• PubChem CID: 160943799
• Molecular Formula: C58H65N11O15S
• Molecular Weight: 1188.29 g/mol
• Exact Mass: 1187.44
• IUPAC Name: 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid
• SMILES: COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)CCC(=O)NC(CCCCc4cn(CCOCCOCCOCCNC(=S)Nc5ccc6c(c5)C5(OC6=O)c6ccc(O)cc6Oc6cc(O)ccc65)nn4)C(=O)O)cc3)c2n1
• InChI: InChI=1S/C58H65N11O15S/c1-78-24-29-82-55-64-51(59)50-52(65-55)69(57(77)63-50)33-36-8-6-35(7-9-36)10-12-39(70)15-19-49(73)62-46(53(74)75)5-3-2-4-38-34-68(67-66-38)21-23-80-26-28-81-27-25-79-22-20-60-56(85)61-37-11-16-42-45(30-37)58(84-54(42)76)43-17-13-40(71)31-47(43)83-48-32-41(72)14-18-44(48)58/h6-9,11,13-14,16-18,30-32,34,46,71-72H,2-5,10,12,15,19-29,33H2,1H3,(H,62,73)(H,63,77)(H,74,75)(H2,59,64,65)(H2,60,61,85)
• InChIKey: SUVSKYVTXBOTGA-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 349.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.29
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid?

The IUPAC name of 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid (CID 160943799) is 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid.

What is the SMILES notation for 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid?

The canonical SMILES for 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)CCC(=O)NC(CCCCc4cn(CCOCCOCCOCCNC(=S)Nc5ccc6c(c5)C5(OC6=O)c6ccc(O)cc6Oc6cc(O)ccc65)nn4)C(=O)O)cc3)c2n1.

What is the InChIKey of 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid?

The InChIKey is SUVSKYVTXBOTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65N11O15S/c1-78-24-29-82-55-64-51(59)50-52(65-55)69(57(77)63-50)33-36-8-6-35(7-9-36)10-12-39(70)15-19-49(73)62-46(53(74)75)5-3-2-4-38-34-68(67-66-38)21-23-80-26-28-81-27-25-79-22-20-60-56(85)61-37-11-16-42-45(30-37)58(84-54(42)76)43-17-13-40(71)31-47(43)83-48-32-41(72)14-18-44(48)58/h6-9,11,13-14,16-18,30-32,34,46,71-72H,2-5,10,12,15,19-29,33H2,1H3,(H,62,73)(H,63,77)(H,74,75)(H2,59,64,65)(H2,60,61,85).

What are the key properties of 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid?

2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid has a molecular weight of 1188.29 g/mol, XLogP of 4.65, 32 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohexanoyl]amino]-6-[1-[2-[2-[2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hexanoic acid is sourced from PubChem (CID 160943799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).