4-[[2,4-bis(azanyl)pteridin-6-yl]-methyl-amino]benzoic acid trihydrate

Systemtic Name: 4-[[2,4-bis(azanyl)pteridin-6-yl]-methyl-amino]benzoic acid trihydrate Openeye Name: 4-[(2,4-diaminopteridin-6-yl)-methyl-amino]benzoic acid trihydrate CAS Name: 4-[(2,4-diamino-6-pteridinyl)-methylamino]benzoic acid trihydrate IUPAC Name: 4-[(2,4-diaminopteridin-6-yl)-methylamino]benzoic acid trihydrate Traditional Name: 4-[(2,4-diaminopteridin-6-yl)-methyl-amino]benzoic acid trihydrate Formula: C14H19N7O5 MolecularWeight: 365.34456

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=C(C=C1)C(=O)O)C2=CN=C3C(=N2)C(=NC(=N3)N)N.O.O.O

Isomeric SMILES

CN(C1=CC=C(C=C1)C(=O)O)C2=CN=C3C(=N2)C(=NC(=N3)N)N.O.O.O

InChI

InChI=1S/C14H13N7O2.3H2O/c1-21(8-4-2-7(3-5-8)13(22)23)9-6-17-12-10(18-9)11(15)19-14(16)20-12;;;/h2-6H,1H3,(H,22,23)(H4,15,16,17,19,20);3*1H2