N-[(3E,5E)-6-chloranylhepta-1,3,5-trien-4-yl]-7H-purin-6-amine; chloranylmethane

Systemtic Name: N-[(3E,5E)-6-chloranylhepta-1,3,5-trien-4-yl]-7H-purin-6-amine; chloranylmethane Openeye Name: chloromethane; N-[(1E)-1-[(E)-2-chloroprop-1-enyl]buta-1,3-dienyl]-7H-purin-6-amine CAS Name: N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7H-purin-6-amine; chloromethane IUPAC Name: N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7H-purin-6-amine; chloromethane Traditional Name: chloromethane; [(1E)-1-[(E)-2-chloroprop-1-enyl]buta-1,3-dienyl]-(7H-purin-6-yl)amine Formula: C13H15Cl2N5 MolecularWeight: 312.1977

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC(=CC=C)NC1=NC=NC2=C1NC=N2)Cl.CCl

Isomeric SMILES

C/C(=C\C(=C/C=C)\NC1=NC=NC2=C1NC=N2)/Cl.CCl

InChI

InChI=1S/C12H12ClN5.CH3Cl/c1-3-4-9(5-8(2)13)18-12-10-11(15-6-14-10)16-7-17-12;1-2/h3-7H,1H2,2H3,(H2,14,15,16,17,18);1H3/b8-5+,9-4+;