2-[[4-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methylamino]naphthalen-1-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentyl]carbamoyl]benzoic acid

Systemtic Name: 2-[[4-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methylamino]naphthalen-1-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentyl]carbamoyl]benzoic acid Openeye Name: 2-[[4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]-5-hydroxy-5-oxo-pentyl]carbamoyl]benzoic acid CAS Name: 2-[[[4-[[[4-[(2,4-diamino-6-pteridinyl)methylamino]-1-naphthalenyl]-oxomethyl]amino]-5-hydroxy-5-oxopentyl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]-5-hydroxy-5-oxopentyl]carbamoyl]benzoic acid Traditional Name: 2-[[4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-1-naphthoyl]amino]-5-hydroxy-5-keto-pentyl]carbamoyl]benzoic acid Formula: C31H29N9O6 MolecularWeight: 623.61866

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CC=C2NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)NC(CCCNC(=O)C5=CC=CC=C5C(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=CC=C2NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)NC(CCCNC(=O)C5=CC=CC=C5C(=O)O)C(=O)O

InChI

InChI=1S/C31H29N9O6/c32-25-24-26(40-31(33)39-25)36-15-16(37-24)14-35-22-12-11-20(17-6-1-2-7-18(17)22)28(42)38-23(30(45)46)10-5-13-34-27(41)19-8-3-4-9-21(19)29(43)44/h1-4,6-9,11-12,15,23,35H,5,10,13-14H2,(H,34,41)(H,38,42)(H,43,44)(H,45,46)(H4,32,33,36,39,40)