zinc [(Z)-4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-3-(phenylcarbonylsulfanyl)pent-3-enyl] hydrogen phosphate

Systemtic Name: zinc [(Z)-4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-3-(phenylcarbonylsulfanyl)pent-3-enyl] hydrogen phosphate Openeye Name: zinc [(Z)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-benzoylsulfanyl-pent-3-enyl] hydrogen phosphate CAS Name: zinc [(Z)-4-[(4-amino-2-methyl-5-pyrimidinyl)methyl-formylamino]-3-(benzoylthio)pent-3-enyl] hydrogen phosphate IUPAC Name: zinc [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] hydrogen phosphate Traditional Name: zinc [(Z)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-(benzoylthio)pent-3-enyl] hydrogen phosphate Formula: C38H44N8O12P2S2Zn MolecularWeight: 996.288882

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)[O-])SC(=O)C2=CC=CC=C2)C.CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)[O-])SC(=O)C2=CC=CC=C2)C.[Zn+2]

Isomeric SMILES

CC1=NC=C(C(=N1)N)CN(/C(=C(\SC(=O)C2=CC=CC=C2)/CCOP(=O)([O-])O)/C)C=O.CC1=NC=C(C(=N1)N)CN(/C(=C(\SC(=O)C2=CC=CC=C2)/CCOP(=O)([O-])O)/C)C=O.[Zn+2]

InChI

InChI=1S/2C19H23N4O6PS.Zn/c2*1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15;/h2*3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28);/q;;+2/p-2/b2*17-13-;