4-[1,3-bis(oxidanyl)propan-2-ylamino]-2-[(3-chloranyl-4-methoxy-phenyl)methylsulfanyl]-8H-pteridin-7-one

Systemtic Name: 4-[1,3-bis(oxidanyl)propan-2-ylamino]-2-[(3-chloranyl-4-methoxy-phenyl)methylsulfanyl]-8H-pteridin-7-one Openeye Name: 2-[(3-chloro-4-methoxy-phenyl)methylsulfanyl]-4-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-8H-pteridin-7-one CAS Name: 2-[(3-chloro-4-methoxyphenyl)methylthio]-4-(1,3-dihydroxypropan-2-ylamino)-8H-pteridin-7-one IUPAC Name: 2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(1,3-dihydroxypropan-2-ylamino)-8H-pteridin-7-one Traditional Name: 2-[(3-chloro-4-methoxy-benzyl)thio]-4-[(2-hydroxy-1-methylol-ethyl)amino]-8H-pteridin-7-one Formula: C17H18ClN5O4S MolecularWeight: 423.87392

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CSC2=NC3=C(C(=N2)NC(CO)CO)N=CC(=O)N3)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)CSC2=NC3=C(C(=N2)NC(CO)CO)N=CC(=O)N3)Cl

InChI

InChI=1S/C17H18ClN5O4S/c1-27-12-3-2-9(4-11(12)18)8-28-17-22-15(20-10(6-24)7-25)14-16(23-17)21-13(26)5-19-14/h2-5,10,24-25H,6-8H2,1H3,(H2,20,21,22,23,26)