5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid

C42H43N7O9S — CID 73355136

About 5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid

5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid (PubChem CID 73355136) has the molecular formula C42H43N7O9S and a molecular weight of 821.91 g/mol. Its IUPAC name is 5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
• PubChem CID: 73355136
• Molecular Formula: C42H43N7O9S
• Molecular Weight: 821.91 g/mol
• Exact Mass: 821.28
• IUPAC Name: 5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid
• SMILES: CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc(C5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)O)c4)cc3)=NC2N(CCC)C1=O
• InChI: InChI=1S/C42H43N7O9S/c1-3-17-48-38-36(39(53)49(18-4-2)42(48)56)46-37(47-38)23-5-10-27(11-6-23)57-22-34(52)43-15-16-44-41(59)45-24-7-12-28(31(19-24)40(54)55)35-29-13-8-25(50)20-32(29)58-33-21-26(51)9-14-30(33)35/h5-14,19-21,29,35-36,38,51H,3-4,15-18,22H2,1-2H3,(H,43,52)(H,46,47)(H,54,55)(H2,44,45,59)
• InChIKey: FTVIMBKQMLFHHU-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 211.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.91
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid (CID 73355136) is 5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid is CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCNC(=S)Nc4ccc(C5c6ccc(O)cc6OC6=CC(=O)C=CC65)c(C(=O)O)c4)cc3)=NC2N(CCC)C1=O.

What is the InChIKey of 5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?

The InChIKey is FTVIMBKQMLFHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N7O9S/c1-3-17-48-38-36(39(53)49(18-4-2)42(48)56)46-37(47-38)23-5-10-27(11-6-23)57-22-34(52)43-15-16-44-41(59)45-24-7-12-28(31(19-24)40(54)55)35-29-13-8-25(50)20-32(29)58-33-21-26(51)9-14-30(33)35/h5-14,19-21,29,35-36,38,51H,3-4,15-18,22H2,1-2H3,(H,43,52)(H,46,47)(H,54,55)(H2,44,45,59).

What are the key properties of 5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid?

5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid has a molecular weight of 821.91 g/mol, XLogP of 3.86, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-5,7-dihydro-4H-purin-8-yl)phenoxy]acetyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid is sourced from PubChem (CID 73355136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).