(2R)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid dihydrate

Systemtic Name: (2R)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid dihydrate Openeye Name: (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid dihydrate CAS Name: (2R)-2-[[[4-[(2,4-diamino-6-pteridinyl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid dihydrate IUPAC Name: (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid dihydrate Traditional Name: (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]glutaric acid dihydrate Formula: C19H24N8O7 MolecularWeight: 476.44326

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N.O.O

Isomeric SMILES

C1=CC(=CC=C1C(=O)N[C@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N.O.O

InChI

InChI=1S/C19H20N8O5.2H2O/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29;;/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27);2*1H2/t12-;;/m1../s1