N-[3-[bis(2-chloroethyl)aminomethyl]-4-ethoxy-phenyl]-7H-purin-6-amine hydrochloride

Systemtic Name: N-[3-[bis(2-chloroethyl)aminomethyl]-4-ethoxy-phenyl]-7H-purin-6-amine hydrochloride Openeye Name: N-[3-[bis(2-chloroethyl)aminomethyl]-4-ethoxy-phenyl]-7H-purin-6-amine hydrochloride CAS Name: N-[3-[bis(2-chloroethyl)aminomethyl]-4-ethoxyphenyl]-7H-purin-6-amine hydrochloride IUPAC Name: N-[3-[bis(2-chloroethyl)aminomethyl]-4-ethoxyphenyl]-7H-purin-6-amine hydrochloride Traditional Name: bis(2-chloroethyl)-[2-ethoxy-5-(7H-purin-6-ylamino)benzyl]amine hydrochloride Formula: C18H23Cl3N6O MolecularWeight: 445.77382

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)NC2=NC=NC3=C2NC=N3)CN(CCCl)CCCl.Cl

Isomeric SMILES

CCOC1=C(C=C(C=C1)NC2=NC=NC3=C2NC=N3)CN(CCCl)CCCl.Cl

InChI

InChI=1S/C18H22Cl2N6O.ClH/c1-2-27-15-4-3-14(9-13(15)10-26(7-5-19)8-6-20)25-18-16-17(22-11-21-16)23-12-24-18;/h3-4,9,11-12H,2,5-8,10H2,1H3,(H2,21,22,23,24,25);1H