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

Systemtic Name: 4-[(2S)-1-[2,4-bis(azanyl)pteridin-6-yl]pent-4-yn-2-yl]benzoate Openeye Name: 4-[(1S)-1-[(2,4-diaminopteridin-6-yl)methyl]but-3-ynyl]benzoate CAS Name: 4-[(2S)-1-(2,4-diamino-6-pteridinyl)pent-4-yn-2-yl]benzoate IUPAC Name: 4-[(2S)-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoate Traditional Name: 4-[(1S)-1-[(2,4-diaminopteridin-6-yl)methyl]but-3-ynyl]benzoate Formula: C18H15N6O2- MolecularWeight: 347.3507

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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-]

Isomeric SMILES

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

InChI

InChI=1S/C18H16N6O2/c1-2-3-12(10-4-6-11(7-5-10)17(25)26)8-13-9-21-16-14(22-13)15(19)23-18(20)24-16/h1,4-7,9,12H,3,8H2,(H,25,26)(H4,19,20,21,23,24)/p-1/t12-/m0/s1