4-[(2S)-2-[[2,4-bis(azanyl)pteridin-6-yl]methyl]-1-oxidanidyl-1-oxidanylidene-pent-4-yn-2-yl]benzoate

Systemtic Name: 4-[(2S)-2-[[2,4-bis(azanyl)pteridin-6-yl]methyl]-1-oxidanidyl-1-oxidanylidene-pent-4-yn-2-yl]benzoate Openeye Name: 4-[(1S)-1-carboxylato-1-[(2,4-diaminopteridin-6-yl)methyl]but-3-ynyl]benzoate CAS Name: 4-[(2S)-2-[(2,4-diamino-6-pteridinyl)methyl]-1-oxido-1-oxopent-4-yn-2-yl]benzoate IUPAC Name: 4-[(2S)-2-[(2,4-diaminopteridin-6-yl)methyl]-1-oxido-1-oxopent-4-yn-2-yl]benzoate Traditional Name: 4-[(1S)-1-carboxylato-1-[(2,4-diaminopteridin-6-yl)methyl]but-3-ynyl]benzoate Formula: C19H14N6O4-2 MolecularWeight: 390.35226

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Descriptors Computed from Structure

Canonical SMILES:

C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)(C3=CC=C(C=C3)C(=O)[O-])C(=O)[O-]

Isomeric SMILES

C#CC[C@](CC1=CN=C2C(=N1)C(=NC(=N2)N)N)(C3=CC=C(C=C3)C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C19H16N6O4/c1-2-7-19(17(28)29,11-5-3-10(4-6-11)16(26)27)8-12-9-22-15-13(23-12)14(20)24-18(21)25-15/h1,3-6,9H,7-8H2,(H,26,27)(H,28,29)(H4,20,21,22,24,25)/p-2/t19-/m0/s1