sodium 4-[[2,4-bis(azanyl)pteridin-6-yl]methylamino]benzoate hydrate

Systemtic Name: sodium 4-[[2,4-bis(azanyl)pteridin-6-yl]methylamino]benzoate hydrate Openeye Name: sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate hydrate CAS Name: sodium 4-[(2,4-diamino-6-pteridinyl)methylamino]benzoate hydrate IUPAC Name: sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate hydrate Traditional Name: sodium 4-[(2,4-diaminopteridin-6-yl)methylamino]benzoate hydrate Formula: C14H14N7NaO3 MolecularWeight: 351.29583

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)[O-])NCC2=CN=C3C(=N2)C(=NC(=N3)N)N.O.[Na+]

Isomeric SMILES

C1=CC(=CC=C1C(=O)[O-])NCC2=CN=C3C(=N2)C(=NC(=N3)N)N.O.[Na+]

InChI

InChI=1S/C14H13N7O2.Na.H2O/c15-11-10-12(21-14(16)20-11)18-6-9(19-10)5-17-8-3-1-7(2-4-8)13(22)23;;/h1-4,6,17H,5H2,(H,22,23)(H4,15,16,18,20,21);;1H2/q;+1;/p-1