5-[2-[3-[[4-[[4-[(2-azanyl-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxidanylidene-propyl]sulfanylethanoylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Systemtic Name: 5-[2-[3-[[4-[[4-[(2-azanyl-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxidanylidene-propyl]sulfanylethanoylamino]-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid Openeye Name: 5-[[2-[3-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxo-propyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid CAS Name: 5-[[2-[[3-[[4-[[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-oxomethyl]phenyl]methylamino]-3-oxopropyl]thio]-1-oxoethyl]amino]-2-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid IUPAC Name: 5-[[2-[3-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]sulfanylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid Traditional Name: 5-[[2-[[3-[[4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]benzyl]carbamoyl]benzyl]amino]-3-keto-propyl]thio]acetyl]amino]-2-(3-hydroxy-6-keto-xanthen-9-yl)benzoic acid Formula: C46H38N8O9S MolecularWeight: 878.90712

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CNC(=O)C2=CC=C(C=C2)CNC(=O)CCSCC(=O)NC3=CC(=C(C=C3)C4=C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O)C(=O)O)COC7=NC(=NC8=C7NC=N8)N

Isomeric SMILES

C1=CC(=CC=C1CNC(=O)C2=CC=C(C=C2)CNC(=O)CCSCC(=O)NC3=CC(=C(C=C3)C4=C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O)C(=O)O)COC7=NC(=NC8=C7NC=N8)N

InChI

InChI=1S/C46H38N8O9S/c47-46-53-42-41(50-24-51-42)44(54-46)62-22-27-3-1-25(2-4-27)21-49-43(59)28-7-5-26(6-8-28)20-48-38(57)15-16-64-23-39(58)52-29-9-12-32(35(17-29)45(60)61)40-33-13-10-30(55)18-36(33)63-37-19-31(56)11-14-34(37)40/h1-14,17-19,24,55H,15-16,20-23H2,(H,48,57)(H,49,59)(H,52,58)(H,60,61)(H3,47,50,51,53,54)