2-azanyl-9-[2-[1,3-bis(oxidanyl)propan-2-yloxy]-2-oxidanyl-ethyl]-7-prop-2-enyl-3H-purine-6,8-dione hydrate

Systemtic Name: 2-azanyl-9-[2-[1,3-bis(oxidanyl)propan-2-yloxy]-2-oxidanyl-ethyl]-7-prop-2-enyl-3H-purine-6,8-dione hydrate Openeye Name: 7-allyl-2-amino-9-[2-hydroxy-2-[2-hydroxy-1-(hydroxymethyl)ethoxy]ethyl]-3H-purine-6,8-dione hydrate CAS Name: 2-amino-9-[2-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-7-prop-2-enyl-3H-purine-6,8-dione hydrate IUPAC Name: 2-amino-9-[2-(1,3-dihydroxypropan-2-yloxy)-2-hydroxyethyl]-7-prop-2-enyl-3H-purine-6,8-dione hydrate Traditional Name: 7-allyl-2-amino-9-[2-hydroxy-2-(2-hydroxy-1-methylol-ethoxy)ethyl]-3H-purine-6,8-quinone hydrate Formula: C13H21N5O7 MolecularWeight: 359.33514

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C2=C(NC(=NC2=O)N)N(C1=O)CC(O)OC(CO)CO.O

Isomeric SMILES

C=CCN1C2=C(NC(=NC2=O)N)N(C1=O)CC(O)OC(CO)CO.O

InChI

InChI=1S/C13H19N5O6.H2O/c1-2-3-17-9-10(15-12(14)16-11(9)22)18(13(17)23)4-8(21)24-7(5-19)6-20;/h2,7-8,19-21H,1,3-6H2,(H3,14,15,16,22);1H2