4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate

C56H51N9O15S — CID 137298065

About 4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate

4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate (PubChem CID 137298065) has the molecular formula C56H51N9O15S and a molecular weight of 1122.14 g/mol. Its IUPAC name is 4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate.

Molecular Properties

• Compound Name: 4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate
• PubChem CID: 137298065
• Molecular Formula: C56H51N9O15S
• Molecular Weight: 1122.14 g/mol
• Exact Mass: 1121.32
• IUPAC Name: 4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate
• SMILES: COCCOC(=O)CCC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)CCC(=O)OCCOC)ccc1C21OC(=O)c2cc(NC(=S)Nc3ccc(CNC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)cc3)ccc21
• InChI: InChI=1S/C56H51N9O15S/c1-73-21-23-75-45(66)17-19-47(68)77-37-12-15-41-43(26-37)79-44-27-38(78-48(69)20-18-46(67)76-24-22-74-2)13-16-42(44)56(41)40-14-11-35(25-39(40)53(72)80-56)63-55(81)62-34-7-3-31(4-8-34)28-60-51(70)32-5-9-33(10-6-32)58-29-36-30-59-50-49(61-36)52(71)65-54(57)64-50/h3-16,25-27,30,58H,17-24,28-29H2,1-2H3,(H,60,70)(H2,62,63,81)(H3,57,59,64,65,71)
• InChIKey: UIPLCYZCPBOFDB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 321.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1122.14
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate?

The IUPAC name of 4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate (CID 137298065) is 4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate.

What is the SMILES notation for 4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate?

The canonical SMILES for 4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate is COCCOC(=O)CCC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)CCC(=O)OCCOC)ccc1C21OC(=O)c2cc(NC(=S)Nc3ccc(CNC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)cc3)ccc21.

What is the InChIKey of 4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate?

The InChIKey is UIPLCYZCPBOFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51N9O15S/c1-73-21-23-75-45(66)17-19-47(68)77-37-12-15-41-43(26-37)79-44-27-38(78-48(69)20-18-46(67)76-24-22-74-2)13-16-42(44)56(41)40-14-11-35(25-39(40)53(72)80-56)63-55(81)62-34-7-3-31(4-8-34)28-60-51(70)32-5-9-33(10-6-32)58-29-36-30-59-50-49(61-36)52(71)65-54(57)64-50/h3-16,25-27,30,58H,17-24,28-29H2,1-2H3,(H,60,70)(H2,62,63,81)(H3,57,59,64,65,71).

What are the key properties of 4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate?

4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate has a molecular weight of 1122.14 g/mol, XLogP of 5.96, 22 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[5-[[4-[[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]methyl]phenyl]carbamothioylamino]-6'-[4-(2-methoxyethoxy)-4-oxobutanoyl]oxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 1-O-(2-methoxyethyl) butanedioate is sourced from PubChem (CID 137298065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).