2-azanyl-9-(2-hydroxyethyloxymethyl)-3H-purin-6-one; 4-methylpent-3-ene-1,2,3-triol; phosphate

Systemtic Name: 2-azanyl-9-(2-hydroxyethyloxymethyl)-3H-purin-6-one; 4-methylpent-3-ene-1,2,3-triol; phosphate Openeye Name: 2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one; 4-methylpent-3-ene-1,2,3-triol; phosphate CAS Name: 2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one; 4-methyl-3-pentene-1,2,3-triol; phosphate IUPAC Name: 2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one; 4-methylpent-3-ene-1,2,3-triol; phosphate Traditional Name: 2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one; 4-methylpent-3-ene-1,2,3-triol; phosphate Formula: C14H23N5O10P-3 MolecularWeight: 452.333681

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C(C(CO)O)O)C.C1=NC2=C(N1COCCO)NC(=NC2=O)N.[O-]P(=O)([O-])[O-]

Isomeric SMILES

CC(=C(C(CO)O)O)C.C1=NC2=C(N1COCCO)NC(=NC2=O)N.[O-]P(=O)([O-])[O-]

InChI

InChI=1S/C8H11N5O3.C6H12O3.H3O4P/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;1-4(2)6(9)5(8)3-7;1-5(2,3)4/h3,14H,1-2,4H2,(H3,9,11,12,15);5,7-9H,3H2,1-2H3;(H3,1,2,3,4)/p-3